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5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside
5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside ID: API-28612
CAS:107021-38-5
Supplier:APIchem

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SMILES:Brc1c(Cl)c2c(OC3OC(C(O)C(O)C3O)CO)c[nH]c2cc1	ChemMol.com
FORMULA: C14H15BrClNO6
MASS: 408.6290
EXACT MASS: 406.9771269
INTERATOMIC DISTANCES

             Br   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    2.0000     0.0000 
   O   3    5.5056     3.8497     0.0000 
   O   4    3.9283     2.1371     1.7320     0.0000 
   O   5    7.1278     5.1364     3.0000     3.4641     0.0000 
   O   6    7.9281     6.0648     2.6458     4.0000     2.0000     0.0000 
   O   7    5.2051     3.2054     2.6457     2.0000     2.0000     3.4641 
   O   8    8.1270     6.4906     2.6458     4.3589     3.6056     1.7321 
   N   9    3.9773     3.3393     2.8139     2.5788     5.6654     5.4135 
   C  10    6.4787     4.5308     2.0000     2.6457     1.0001     1.7321 
   C  11    6.9281     5.0723     1.7320     3.0000     1.7321     1.0000 
   C  12    5.4879     3.5319     1.7320     1.7320     1.7321     2.6458 
   C  13    6.4936     4.7827     1.0000     2.6457     2.6458     1.7321 
   C  14    4.9282     3.1017     1.0000     1.0000     2.6458     3.0000 
   C  15    7.1549     5.5745     1.7321     3.4641     3.4642     2.0000 
   C  16    3.5497     2.1709     2.0000     1.0000     4.3589     4.5826 
   C  17    2.6458     1.7321     2.9905     1.7764     5.2388     5.5736 
   C  18    3.0000     2.6458     3.3730     2.5819     5.9651     6.0188 
   C  19    4.2473     3.1210     1.8352     1.7764     4.6765     4.4626 
   C  20    1.7320     1.0000     3.7756     2.2534     5.6142     6.2404 
   C  21    2.6457     3.0000     4.3731     3.4783     6.9134     7.0188 
   C  22    1.0000     1.7320     4.6905     3.2419     6.6130     7.2096 
   C  23    1.7320     2.6457     4.9432     3.7444     7.2020     7.5590 
   H  24    6.2644     4.2789     2.3716     2.6008     0.8743     2.2900 
   H  25    7.2538     5.3387     2.2900     3.3532     1.2348     0.8743 
   H  26    4.8756     2.9129     1.8397     1.2346     2.2901     3.2380 
   H  27    6.2894     4.7020     0.8743     2.6008     3.2380     2.2901 
   H  28    4.6557     2.9758     0.8743     0.8742     3.2380     3.3533 
   H  29    6.6530     5.1597     1.4156     3.1021     3.7221     2.5069 
   H  30    7.4331     5.9568     2.1829     3.8917     4.0762     2.5069 
   H  31    7.7317     5.7446     3.3533     4.0130     0.6200     1.7732 
   H  32    8.2519     6.3384     3.1408     4.3433     1.7733     0.6200 
   H  33    5.6862     3.6970     3.1407     2.6199     1.7732     3.5191 
   H  34    4.8521     3.6188     1.4315     1.9694     4.4041     3.9730 
   H  35    8.5596     6.9883     3.1407     4.8707     4.2100     2.2901 
   H  36    4.4380     3.9419     3.1514     3.1515     6.0920     5.6615 
   H  37    3.1407     3.6200     4.7178     3.9875     7.3800     7.3544 
   H  38    1.8397     3.1407     5.5553     4.3604     7.8143     8.1759 

              O   7      O   8      N   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.5826     0.0000 
   N   9    4.5573     4.8836     0.0000 
   C  10    1.7320     3.0000     4.6943     0.0000 
   C  11    2.6458     2.0000     4.5433     1.0000     0.0000 
   C  12    1.0000     3.6056     4.0464     1.0000     1.7321     0.0000 
   C  13    3.0000     1.7321     3.6853     1.7320     1.0000     2.0000 
   C  14    1.7320     3.4641     3.0519     1.7320     2.0000     1.0000 
   C  15    4.0000     1.0000     3.8969     2.6458     1.7320     3.0000 
   C  16    2.9999     4.5826     1.6095     3.4640     3.6055     2.6457 
   C  17    3.6729     5.5415     1.6117     4.3906     4.5921     3.5071 
   C  18    4.5610     5.6990     0.9941     5.0511     5.0829     4.2572 
   C  19    3.6729     4.0951     0.9940     3.7016     3.5672     3.0842 
   C  20    3.8193     6.3952     2.5576     4.8748     5.2418     3.9113 
   C  21    5.4048     6.6663     1.8228     6.0197     6.0804     5.1910 
   C  22    4.7955     7.2704     2.9792     5.8725     6.2138     4.9112 
   C  23    5.5054     7.3912     2.6956     6.3815     6.5848     5.4721 
   H  24    1.2347     3.6200     4.8895     0.6200     1.6200     0.8743 
   H  25    2.6009     2.3716     5.1012     0.8743     0.6200     1.8397 
   H  26    0.8742     4.0602     3.7238     1.6200     2.2902     0.6200 
   H  27    3.3532     1.8397     3.1952     2.2900     1.6200     2.3716 
   H  28    2.2900     3.5192     2.4375     2.2900     2.3716     1.6200 
   H  29    3.9399     1.5968     3.2871     2.8113     2.0295     2.9561 
   H  30    4.5875     1.0813     3.9408     3.2657     2.3451     3.5889 
   H  31    2.6200     3.4849     6.1019     1.4158     1.8397     2.2901 
   H  32    3.5191     2.2901     5.9420     1.8397     1.4158     2.8292 
   H  33    0.6200     4.8213     5.1740     1.8396     2.8292     1.4157 
   H  34    3.6664     3.4924     1.4478     3.4078     3.1317     2.9388 
   H  35    5.1927     0.6199     5.1448     3.6200     2.6199     4.2100 
   H  36    5.1041     4.9458     0.6200     5.1041     4.8499     4.5301 
   H  37    5.9473     6.8675     1.9872     6.4597     6.4451     5.6729 
   H  38    6.0948     7.9793     3.2152     6.9997     7.2033     6.0858 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.0000     2.6458     0.0000 
   C  16    3.0000     1.7320     3.6056     0.0000 
   C  17    3.9900     2.6708     4.5531     0.9941     0.0000 
   C  18    4.3321     3.3251     4.6999     1.6118     1.0000     0.0000 
   C  19    2.7491     2.0846     3.0952     0.9941     1.6094     1.6094 
   C  20    4.7666     3.2471     5.4252     1.8228     1.0001     1.7321 
   C  21    5.3305     4.2883     5.6700     2.5577     1.7321     1.0001 
   C  22    5.6892     4.2281     6.2843     2.6956     1.7321     2.0000 
   C  23    5.9342     4.6691     6.3914     2.9792     2.0000     1.7321 
   H  24    2.2901     1.8397     3.2380     3.5191     4.3772     5.1302 
   H  25    1.6200     2.3715     2.2900     4.0601     5.0295     5.5877 
   H  26    2.3716     0.8744     3.3534     2.2146     2.9964     3.8140 
   H  27    0.6200     1.8396     0.8743     2.7431     3.7042     3.9229 
   H  28    1.8397     0.6200     2.6009     1.2346     2.2211     2.7709 
   H  29    1.0812     2.4059     0.6200     3.1102     4.0259     4.1123 
   H  30    1.5968     3.1512     0.6200     3.8981     4.7972     4.8188 
   H  31    2.8292     3.1408     3.5191     4.8708     5.7789     6.4644 
   H  32    2.2901     3.3532     2.6200     5.0104     5.9911     6.4986 
   H  33    3.3532     2.2900     4.3433     3.6199     4.2799     5.1777 
   H  34    2.2418     1.9634     2.4940     1.4479     2.2072     2.2072 
   H  35    2.2900     4.0130     1.4157     5.0104     5.9426     6.0135 
   H  36    3.9321     3.5301     3.9914     2.2072     2.2100     1.4478 
   H  37    5.6395     4.7378     5.8835     3.0272     2.2901     1.4158 
   H  38    6.5436     5.2887     6.9793     3.5979     2.6200     2.2901 

              C  19      C  20      C  21      C  22      C  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    2.5962     0.0000 
   C  21    2.5962     2.0000     0.0000 
   C  22    3.3000     1.0000     1.7320     0.0000 
   C  23    3.3000     1.7320     1.0000     1.0000     0.0000 
   H  24    3.9132     4.7401     6.0652     5.7389     6.3320     0.0000 
   H  25    4.1149     5.6061     6.5788     6.5944     7.0294     1.4158 
   H  26    2.8142     3.3247     4.7107     4.3240     4.9260     1.4158 
   H  27    2.3148     4.5582     4.9106     5.4315     5.5829     2.8059 
   H  28    1.4649     2.9325     3.7535     3.8743     4.2136     2.4522 
   H  29    2.5181     4.9321     5.0727     5.7572     5.8179     3.3547 
   H  30    3.2527     5.7176     5.7538     6.5249     6.5408     3.8564 
   H  31    5.1080     6.1962     7.4283     7.1960     7.7573     1.4674 
   H  32    4.9742     6.5966     7.4962     7.5811     7.9883     2.2900 
   H  33    4.2799     4.3771     6.0118     5.3377     6.0813     1.2347 
   H  34    0.6200     3.1774     3.1774     3.9140     3.9140     3.7064 
   H  35    4.4326     6.8325     6.9555     7.6746     7.7296     4.2399 
   H  36    1.4478     3.1226     2.0432     3.4394     3.0069     5.3503 
   H  37    2.8922     2.6200     0.6200     2.2901     1.4158     6.5460 
   H  38    3.8842     2.2900     1.4157     1.4158     0.6200     6.9432 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.4522     0.0000 
   H  27    2.2399     2.6201     0.0000 
   H  28    2.8315     1.4158     1.7321     0.0000 
   H  29    2.6366     3.2032     0.5870     2.2281     0.0000 
   H  30    2.8867     3.9062     1.3134     3.0176     0.7971     0.0000 
   H  31    1.2347     2.8737     3.4457     3.7059     3.8678     4.1068 
   H  32    1.0000     3.4458     2.8736     3.7760     3.1205     3.1206 
   H  33    2.6458     1.4673     3.7759     2.8735     4.3561     4.9496 
   H  34    3.7117     2.7921     1.7508     1.3764     1.9061     2.6330 
   H  35    2.9787     4.6469     2.2900     4.0131     1.9203     1.2046 
   H  36    5.4335     4.2542     3.3865     2.9101     3.3714     3.9380 
   H  37    6.9699     5.2218     5.1742     4.1731     5.2718     5.9041 
   H  38    7.6494     5.5343     6.1808     4.8325     6.3985     7.1088 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    1.3800     0.0000 
   H  33    2.3716     3.4641     0.0000 
   H  34    4.7818     4.5137     4.2463     0.0000 
   H  35    4.0600     2.8059     5.4399     3.8159     0.0000 
   H  36    6.4935     6.2188     5.7161     1.7220     5.1358     0.0000 
   H  37    7.8745     7.8579     6.5598     3.4235     7.1084     2.0176 
   H  38    8.3727     8.6076     6.6628     4.4924     8.3033     3.4575 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.6199     0.0000 



ATOMIC CHARGES
  Br   1   -0.0487674690
  Cl   2   -0.0816000669
   O   3   -0.3312749526
   O   4   -0.4586743628
   O   5   -0.3863580427
   O   6   -0.3864871716
   O   7   -0.3829210438
   O   8   -0.3923656916
   N   9   -0.3575277383
   C  10    0.1151799294
   C  11    0.1119731481
   C  12    0.1454296247
   C  13    0.1139979437
   C  14    0.2308811333
   C  15    0.0730506700
   C  16    0.1503300247
   C  17    0.0608136864
   C  18    0.0515594570
   C  19    0.0451452421
   C  20    0.0675373541
   C  21   -0.0365479389
   C  22    0.0369843841
   C  23   -0.0443711776
   H  24    0.0647998914
   H  25    0.0646738940
   H  26    0.0682964909
   H  27    0.0647029816
   H  28    0.1084098220
   H  29    0.0583706310
   H  30    0.0583706310
   H  31    0.2100057483
   H  32    0.2100035536
   H  33    0.2101630952
   H  34    0.0844436127
   H  35    0.2095080331
   H  36    0.1654446419
   H  37    0.0638564138
   H  38    0.0629636177


BOND ANGLES
  13    3   14   C3   O3   C3    119.999
  14    4   16   C3   O3  Car    120.001
  10    5   31   C3   O3   HO    119.995
  11    6   32   C3   O3   HO    120.004
  12    7   33   C3   O3   HO    120.002
  15    8   35   C3   O3   HO    120.001
  18    9   19  Car  Nar  Car    108.101
  18    9   36  Car  Nar   HC    125.949
  19    9   36  Car  Nar   HC    125.950
   5   10   11   O3   C3   C3    119.997
   5   10   12   O3   C3   C3    120.000
   5   10   24   O3   C3   HC     59.994
  11   10   12   C3   C3   C3    120.003
  11   10   24   C3   C3   HC    179.974
  12   10   24   C3   C3   HC     60.005
   6   11   10   O3   C3   C3    119.998
   6   11   13   O3   C3   C3    120.007
   6   11   25   O3   C3   HC     59.996
  10   11   13   C3   C3   C3    119.995
  10   11   25   C3   C3   HC     60.002
  13   11   25   C3   C3   HC    179.974
   7   12   10   O3   C3   C3    119.999
   7   12   14   O3   C3   C3    120.005
   7   12   26   O3   C3   HC     59.996
  10   12   14   C3   C3   C3    119.996
  10   12   26   C3   C3   HC    179.974
  14   12   26   C3   C3   HC     60.009
   3   13   11   O3   C3   C3    120.001
   3   13   15   O3   C3   C3    120.003
   3   13   27   O3   C3   HC     60.001
  11   13   15   C3   C3   C3    119.995
  11   13   27   C3   C3   HC    179.974
  15   13   27   C3   C3   HC     60.002
   3   14    4   O3   C3   O3    119.999
   3   14   12   O3   C3   C3    120.005
   3   14   28   O3   C3   HC     60.007
   4   14   12   O3   C3   C3    119.996
   4   14   28   O3   C3   HC     59.992
  12   14   28   C3   C3   HC    179.974
   8   15   13   O3   C3   C3    120.003
   8   15   29   O3   C3   HC    160.004
   8   15   30   O3   C3   HC     80.006
  13   15   29   C3   C3   HC     79.992
  13   15   30   C3   C3   HC    159.991
  29   15   30   HC   C3   HC     79.998
   4   16   17   O3  Car  Car    125.957
   4   16   19   O3  Car  Car    125.951
  17   16   19  Car  Car  Car    108.092
  16   17   18  Car  Car  Car    107.855
  16   17   20  Car  Car  Car    132.147
  18   17   20  Car  Car  Car    119.998
   9   18   17  Nar  Car  Car    107.850
   9   18   21  Nar  Car  Car    132.152
  17   18   21  Car  Car  Car    119.998
   9   19   16  Nar  Car  Car    108.101
   9   19   34  Nar  Car   HC    125.951
  16   19   34  Car  Car   HC    125.948
   2   20   17   Cl  Car  Car    119.998
   2   20   22   Cl  Car  Car    120.001
  17   20   22  Car  Car  Car    120.001
  18   21   23  Car  Car  Car    120.001
  18   21   37  Car  Car   HC    119.998
  23   21   37  Car  Car   HC    120.001
   1   22   20   Br  Car  Car    119.999
   1   22   23   Br  Car  Car    120.001
  20   22   23  Car  Car  Car    120.001
  21   23   22  Car  Car  Car    120.001
  21   23   38  Car  Car   HC    119.998
  22   23   38  Car  Car   HC    120.002


TORSION ANGLES
  14    3   13   11      0.026
  14    3   13   15    179.974
  14    3   13   27    179.974
  13    3   14    4    179.974
  13    3   14   12      0.026
  13    3   14   28    179.974
  16    4   14    3      0.026
  16    4   14   12    179.974
  16    4   14   28      0.026
  14    4   16   17    179.974
  14    4   16   19      0.026
  31    5   10   11      0.026
  31    5   10   12    179.974
  31    5   10   24    179.974
  32    6   11   10      0.026
  32    6   11   13    179.974
  32    6   11   25      0.026
  33    7   12   10      0.026
  33    7   12   14    179.974
  33    7   12   26    179.974
  35    8   15   13    179.974
  35    8   15   29      0.026
  35    8   15   30      0.026
  19    9   18   17      0.026
  19    9   18   21    179.974
  36    9   18   17    179.974
  36    9   18   21      0.026
  18    9   19   16      0.026
  18    9   19   34    179.974
  36    9   19   16    179.974
  36    9   19   34      0.026
   5   10   11    6      0.026
   5   10   11   13    179.974
   5   10   11   25      0.026
  12   10   11    6    179.974
  12   10   11   13      0.026
  12   10   11   25    179.974
  24   10   11    6      0.026
  24   10   11   13    179.974
  24   10   11   25      0.026
   5   10   12    7      0.026
   5   10   12   14    179.974
   5   10   12   26      0.026
  11   10   12    7    179.974
  11   10   12   14      0.026
  11   10   12   26    179.974
  24   10   12    7      0.026
  24   10   12   14    179.974
  24   10   12   26      0.026
   6   11   13    3    179.974
   6   11   13   15      0.026
   6   11   13   27      0.026
  10   11   13    3      0.026
  10   11   13   15    179.974
  10   11   13   27    179.974
  25   11   13    3      0.026
  25   11   13   15    179.974
  25   11   13   27    179.974
   7   12   14    3    179.974
   7   12   14    4      0.026
   7   12   14   28      0.026
  10   12   14    3      0.026
  10   12   14    4    179.974
  10   12   14   28    179.974
  26   12   14    3    179.974
  26   12   14    4      0.026
  26   12   14   28      0.026
   3   13   15    8    179.974
   3   13   15   29      0.026
   3   13   15   30      0.026
  11   13   15    8      0.026
  11   13   15   29    179.974
  11   13   15   30    179.974
  27   13   15    8    179.974
  27   13   15   29      0.026
  27   13   15   30      0.026
   4   16   17   18    179.974
   4   16   17   20      0.026
  19   16   17   18      0.026
  19   16   17   20    179.974
   4   16   19    9    179.974
   4   16   19   34      0.026
  17   16   19    9      0.026
  17   16   19   34    179.974
  16   17   18    9      0.026
  16   17   18   21    179.974
  20   17   18    9    179.974
  20   17   18   21      0.026
  16   17   20    2      0.026
  16   17   20   22    179.974
  18   17   20    2    179.974
  18   17   20   22      0.026
   9   18   21   23    179.974
   9   18   21   37      0.026
  17   18   21   23      0.026
  17   18   21   37    179.974
   2   20   22    1      0.026
   2   20   22   23    179.974
  17   20   22    1    179.974
  17   20   22   23      0.026
  18   21   23   22      0.026
  18   21   23   38    179.974
  37   21   23   22    179.974
  37   21   23   38      0.026
   1   22   23   21    179.974
   1   22   23   38      0.026
  20   22   23   21      0.026
  20   22   23   38    179.974


CHIRAL ATOMS
  20   22   23   38    179.974
  20   22   23   38    179.974
  20   22   23   38    179.974
  20   22   23   38    179.974
  20   22   23   38    179.974