Sign In Join Free

Products Information

9-Hydroxy risperidone
9-Hydroxy  risperidone ID: B187329
CAS:144598-75-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:n12c(nc(c(c1=O)CCN1CCC(c3noc4c3ccc(c4)F)CC1)C)C(O)CCC2	
FORMULA: C23H27FN4O3
MASS: 426.4839
EXACT MASS: 426.2067190
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      N   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8208     0.0000 
   C   3    0.8233     1.4243     0.0000 
   C   4    1.4250     1.6466     0.8212     0.0000 
   N   5    1.4150     0.8155     1.6375     1.4229     0.0000 
   N   6    6.3961     6.7532     5.5810     5.1070     6.3675     0.0000 
   C   7    1.6445     1.4250     1.4243     0.8250     0.8228     5.5496 
   C   8    5.9311     6.2103     5.1357     4.5785     5.7589     0.8237 
   C   9    6.5461     6.7379     5.7795     5.1480     6.2065     1.4144 
   O  10    7.1718     7.4966     6.3619     5.8547     7.0721     0.8178 
   C  11    7.2317     7.4692     6.4458     5.8560     6.9681     1.3359 
   C  12    2.1777     2.4699     1.4250     0.8233     2.1766     4.2841 
   N  13    3.5863     3.7699     2.8500     2.1761     3.2906     3.1071 
   C  14    6.6592     6.7523     5.9378     5.2364     6.1469     2.2271 
   C  15    7.9641     8.1591     7.1916     6.5693     7.6181     2.1336 
   O  16    1.4259     2.1768     0.8250     1.4264     2.4625     5.3395 
   C  17    1.4280     0.8254     2.1802     2.4720     1.4209     7.5784 
   C  18    5.1357     5.3933     4.3506     3.7673     4.9356     1.5217 
   C  19    2.8500     2.9658     2.1769     1.4250     2.4673     3.9186 
   C  20    0.8233     1.4243     1.4250     2.1761     2.1680     6.9272 
   C  21    8.0558     8.1686     7.3183     6.6370     7.5668     2.7438 
   C  22    5.0049     5.1387     4.2750     3.5863     4.5833     2.2321 
   C  23    4.5707     4.9268     3.7595     3.2803     4.5714     1.8299 
   C  24    4.2750     4.3531     3.5863     2.8500     3.7712     2.9445 
   C  25    3.7673     4.1107     2.9630     2.4641     3.7665     2.6444 
   C  26    7.4469     7.5062     6.7393     6.0221     6.8722     2.7839 
   C  27    2.4678     2.1769     2.1770     1.4280     1.4292     5.2712 
   F  28    8.7424     8.8080     8.0259     7.3181     8.1712     3.5585 
   O  29    2.1835     1.4337     2.8580     2.9763     1.6529     8.0158 
   C  30    1.4250     1.6466     2.1761     2.8500     2.4621     7.7304 
   C  31    1.6445     1.4250     2.4678     2.9670     2.1713     8.0297 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.9361     0.0000 
   C   9    5.3907     0.9084     0.0000 
   O  10    6.2500     1.3269     1.3786     0.0000 
   C  11    6.1481     1.3307     0.8161     0.8310     0.0000 
   C  12    1.4280     3.7673     4.3689     5.0350     5.0574     0.0000 
   N  13    2.4678     2.4684     2.9741     3.7848     3.7000     1.4250 
   C  14    5.3546     1.6160     0.8176     2.1430     1.4172     4.5130 
   C  15    6.8053     2.1303     1.4220     1.4751     0.8237     5.7864 
   O  16    2.1795     5.0049     5.7383     6.1460     6.3349     1.6481 
   C  17    2.1777     7.0305     7.5433     8.3201     8.2823     3.2953 
   C  18    4.1128     0.8233     1.4659     2.1438     2.0962     2.9630 
   C  19    1.6445     3.2916     3.7727     4.6070     4.5142     0.8254 
   C  20    2.4678     6.5275     7.1953     7.7227     7.8466     2.8500 
   C  21    6.7739     2.5155     1.6387     2.2102     1.4231     5.8945 
   C  22    3.7713     1.4259     1.6286     2.7064     2.4169     2.8500 
   C  23    3.7625     1.4333     2.2417     2.6024     2.7633     2.4570 
   C  24    2.9658     2.1806     2.4527     3.4944     3.2418     2.1777 
   C  25    2.9644     2.1777     2.8891     3.4060     3.4997     1.6408 
   C  26    6.0953     2.3212     1.4231     2.4700     1.6423     5.3161 
   C  27    0.8233     4.5825     4.9196     5.9094     5.7088     1.6500 
   F  28    7.3966     3.3329     2.4443     2.9816     2.2278     6.6012 
   O  29    2.4756     7.4117     7.8465     8.7247     8.6149     3.7806 
   C  30    2.9670     7.3095     7.9526     8.5212     8.6218     3.5863 
   C  31    2.8500     7.5387     8.1118     8.7975     8.8228     3.7713 

              N  13      C  14      C  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    3.0881     0.0000 
   C  15    4.3960     1.6441     0.0000 
   O  16    2.9710     6.0076     7.1175     0.0000 
   C  17    4.5824     7.5317     8.9629     2.8538     0.0000 
   C  18    1.6451     1.8902     2.8496     4.2750     6.2120     0.0000 
   C  19    0.8233     3.8161     5.1934     2.4735     3.7713     2.4684 
   C  20    4.2750     7.3628     8.6028     1.6430     1.6500     5.7558 
   C  21    4.4720     1.4199     0.8256     7.3361     8.9506     3.0888 
   C  22    1.4250     1.6638     3.0348     4.3572     5.9352     0.8250 
   C  23    1.4218     2.7185     3.5613     3.5781     5.7522     0.8284 
   C  24    0.8233     2.4007     3.8517     3.7753     5.1387     1.4295 
   C  25    0.8250     3.2166     4.2708     2.8500     4.9361     1.4250 
   C  26    3.8936     0.8259     1.4252     6.8280     8.2720     2.7021 
   C  27    2.1770     4.7822     6.3082     2.8544     2.8500     3.7715 
   F  28    5.1764     2.0883     1.5200     8.0847     9.5729     3.8725 
   O  29    4.9434     7.7517     9.2526     3.5945     0.8250     6.5885 
   C  30    5.0042     8.0824     9.3667     2.4641     1.4316     6.5267 
   C  31    5.1377     8.1594     9.5336     2.9644     0.8254     6.7320 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    3.5863     0.0000 
   C  21    5.2227     8.7424     0.0000 
   C  22    2.1777     5.7000     3.0511     0.0000 
   C  23    2.1720     5.1266     3.8796     1.4306     0.0000 
   C  24    1.4250     5.0045     3.8155     0.8254     1.6500     0.0000 
   C  25    1.4259     4.3498     4.4984     1.6481     0.8161     1.4301 
   C  26    4.5976     8.1632     0.8161     2.4751     3.5279     3.1734 
   C  27    1.4243     3.2911     6.1981     3.2932     3.5818     2.4678 
   F  28    5.8947     9.4508     0.8233     3.7521     4.6766     4.4720 
   O  29    4.1201     2.4750     9.1691     6.2197     6.2109     5.4010 
   C  30    4.2750     0.8212     9.4759     6.4258     5.9208     5.7000 
   C  31    4.3531     1.4243     9.5723     6.5308     6.2010     5.7588 

              C  25      C  26      C  27      F  28      O  29      C  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    4.0424     0.0000 
   C  27    2.8502     5.4804     0.0000 
   F  28    5.2649     1.3019     6.7739     0.0000 
   O  29    5.4005     8.4516     2.9722     9.7429     0.0000 
   C  30    5.1336     8.8717     3.7713    10.1666     2.1847     0.0000 
   C  31    5.3916     8.9215     3.5863    10.2232     1.4295     0.8250 

              C  31
              -----------
   C  31    0.0000 



ATOMIC CHARGES
   N   1   -0.2823296562
   C   2    0.1526901516
   C   3    0.2588862478
   C   4    0.0489205215
   N   5   -0.2342118146
   N   6   -0.0813713126
   C   7    0.0613542304
   C   8    0.1002574529
   C   9    0.0539925241
   O  10   -0.3536376421
   C  11    0.1787462135
   C  12    0.0497104161
   N  13   -0.2723532104
   C  14    0.0067114643
   C  15    0.0698308367
   O  16   -0.2672492247
   C  17    0.2080540514
   C  18    0.0463886769
   C  19    0.0770077578
   C  20    0.1103260075
   C  21    0.1432749363
   C  22    0.0233945187
   C  23    0.0233945187
   C  24    0.0724910178
   C  25    0.0724910178
   C  26    0.0298842152
   C  27    0.0519590558
   F  28   -0.2040650204
   O  29   -0.2149802979
   C  30    0.0276955101
   C  31    0.0427368361


BOND ANGLES
   2    1    3  Car  Nar  Car    120.069
   2    1   20  Car  Nar   C3    120.069
   3    1   20  Car  Nar   C3    119.863
   1    2    5  Nar  Car  Nar    119.712
   1    2   17  Nar  Car   C3    120.321
   5    2   17  Nar  Car   C3    119.967
   1    3    4  Nar  Car  Car    120.116
   1    3   16  Nar  Car   O2    119.777
   4    3   16  Car  Car   O2    120.107
   3    4    7  Car  Car  Car    119.815
   3    4   12  Car  Car   C3    120.116
   7    4   12  Car  Car   C3    120.069
   2    5    7  Car  Nar  Car    120.866
   8    6   10  Car  Nar   O2    107.874
   4    7   27  Car  Car   C3    120.069
   4    7    5  Car  Car  Nar    119.422
   5    7   27  Nar  Car   C3    120.510
   6    8   18  Nar  Car   C3    135.019
   6    8    9  Nar  Car  Car    109.395
   9    8   18  Car  Car   C3    115.585
   8    9   11  Car  Car  Car    100.862
   8    9   14  Car  Car  Car    138.809
  11    9   14  Car  Car  Car    120.329
   6   10   11  Nar   O2  Car    108.238
   9   11   15  Car  Car  Car    120.258
   9   11   10  Car  Car   O2    113.630
  10   11   15   O2  Car  Car    126.112
   4   12   19  Car   C3   C3    119.611
  19   13   24   C3   N3   C3    119.863
  19   13   25   C3   N3   C3    119.777
  24   13   25   C3   N3   C3    120.360
   9   14   26  Car  Car  Car    119.970
  11   15   21  Car  Car  Car    119.270
   2   17   29  Car   C3   O3    120.613
   2   17   31  Car   C3   C3    119.358
  29   17   31   O3   C3   C3    120.029
   8   18   23  Car   C3   C3    120.402
   8   18   22  Car   C3   C3    119.777
  22   18   23   C3   C3   C3    119.821
  12   19   13   C3   C3   N3    119.611
   1   20   30  Nar   C3   C3    120.116
  26   21   28  Car  Car    F    105.140
  15   21   26  Car  Car  Car    120.473
  15   21   28  Car  Car    F    134.388
  18   22   24   C3   C3   C3    120.029
  18   23   25   C3   C3   C3    120.110
  13   24   22   N3   C3   C3    119.611
  13   25   23   N3   C3   C3    120.069
  14   26   21  Car  Car  Car    119.701
  20   30   31   C3   C3   C3    119.815
  17   31   30   C3   C3   C3    120.321


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


CHIRAL ATOMS
  28   21   15   11    179.974
  28   21   15   11    179.974