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CIS-{(1,3-Dihydro-1,3-doxo-2H-isoindol-2yl)methyl-1-phenlyclopropanecarboxylic acid
CIS-{(1,3-Dihydro-1,3-doxo-2H-isoindol-2yl)methyl-1-phenlyclopropanecarboxylic acid ID: B187360
CAS:69160-56-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)c2c(C1=O)cccc2)C[C@H]1[C@](C1)(C(=O)O)c1ccccc1	
FORMULA: C19H15NO4
MASS: 321.3267
EXACT MASS: 321.1001080
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.9800     0.0000 
   C   3    0.8180     2.7483     0.0000 
   C   4    0.8227     2.2151     1.3302     0.0000 
   C   5    1.2262     0.8221     2.0339     1.3955     0.0000 
   C   6    1.9789     0.8236     2.7968     1.8858     0.8194     0.0000 
   C   7    0.8288     1.3302     1.4676     1.4689     0.8281     1.6379 
   C   8    1.3313     3.0292     1.3357     0.8215     2.2073     2.6942 
   C   9    1.3261     3.2867     0.8263     1.3255     2.4931     3.1439 
   C  10    2.1474     0.8208     2.7765     2.6349     1.3333     1.6358 
   O  11    1.4720     1.9875     2.1325     0.8275     1.2935     1.3878 
   O  12    1.4618     3.1219     0.8172     2.1244     2.5402     3.3519 
   C  13    2.7860     0.8275     3.5685     2.9170     1.5785     1.1315 
   O  14    2.9565     1.4689     3.5381     3.4600     2.1341     2.2741 
   O  15    1.6119     1.3295     2.0863     2.2860     1.3331     1.9775 
   C  16    2.1287     4.0989     1.4960     2.0972     3.3077     3.9494 
   C  17    2.1396     3.6855     2.1106     1.5003     2.8779     3.2217 
   C  18    3.1595     1.4352     3.9750     3.0754     1.9471     1.2022 
   C  19    3.3820     1.4292     4.1112     3.6378     2.2503     1.9444 
   C  20    2.7097     4.4242     2.4498     2.2099     3.6053     4.0105 
   C  21    2.7066     4.6040     2.2129     2.4418     3.7867     4.3251 
   C  22    3.9849     2.1892     4.7994     3.8899     2.7682     2.0275 
   C  23    4.1602     2.1826     4.9094     4.3447     2.9861     2.5360 
   C  24    4.4191     2.4777     5.2123     4.4526     3.1963     2.5684 

              C   7      C   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1336     0.0000 
   C   9    2.1312     0.8208     0.0000 
   C  10    1.3307     3.3934     3.4615     0.0000 
   O  11    1.7947     1.4667     2.1273     2.6239     0.0000 
   O  12    1.7947     2.1263     1.4626     2.9320     2.8973     0.0000 
   C  13    2.1571     3.7384     4.0716     1.3100     2.5146     3.9463 
   O  14    2.1303     4.2177     4.2570     0.8256     3.4092     3.5885 
   O  15    0.8180     2.9381     2.8438     0.8252     2.5335     2.1320 
   C  16    2.9129     1.4172     0.8146     4.2417     2.8584     1.8440 
   C  17    2.9207     0.8191     1.4209     4.1346     1.8554     2.8597 
   C  18    2.6891     3.8703     4.3460     2.0970     2.4760     4.4707 
   C  19    2.6465     4.4553     4.7020     1.4526     3.3117     4.3618 
   C  20    3.5306     1.4132     1.6353     4.8059     2.6606     3.0710 
   C  21    3.5287     1.6333     1.4132     4.8539     3.0741     2.6543 
   C  22    3.4872     4.6751     5.1700     2.7336     3.2530     5.2775 
   C  23    3.4514     5.1662     5.4691     2.2750     3.9234     5.1825 
   C  24    3.8066     5.2625     5.6763     2.8030     3.8987     5.5921 

              C  13      O  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.5332     0.0000 
   O  15    2.0431     1.4706     0.0000 
   C  16    4.8861     5.0222     3.5805     0.0000 
   C  17    4.3257     4.9599     3.7339     1.6404     0.0000 
   C  18    0.8250     2.3494     2.7564     5.1505     4.3305     0.0000 
   C  19    0.8269     1.1815     2.2778     5.5102     5.0883     1.4301 
   C  20    5.0989     5.6297     4.3205     1.4209     0.8146     5.1366 
   C  21    5.3477     5.6589     4.2565     0.8191     1.4172     5.5035 
   C  22    1.4301     2.7811     3.4693     5.9724     5.0964     0.8269 
   C  23    1.4292     1.8992     3.1002     6.2816     5.7506     1.6502 
   C  24    1.6502     2.6032     3.6104     6.4894     5.7542     1.4292 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    5.8425     0.0000 
   C  21    6.0325     0.8208     0.0000 
   C  22    1.6500     5.9081     6.3066     0.0000 
   C  23    0.8233     6.5275     6.7695     1.4280     0.0000 
   C  24    1.4280     6.5569     6.8933     0.8233     0.8250     0.0000 




ATOMIC CHARGES
   N   1   -0.2228655211
   C   2    0.1141980451
   C   3    0.2550928637
   C   4    0.2550928637
   C   5    0.0351644626
   C   6    0.0174430289
   C   7    0.1023272574
   C   8    0.0583543004
   C   9    0.0583543004
   C  10    0.3675664235
   O  11   -0.2694894101
   O  12   -0.2694894101
   C  13   -0.0125694565
   O  14   -0.2453293640
   O  15   -0.2453293640
   C  16    0.0046728625
   C  17    0.0046728625
   C  18   -0.0037634043
   C  19   -0.0037634043
   C  20    0.0001499880
   C  21    0.0001499880
   C  22   -0.0003100799
   C  23   -0.0003100799
   C  24   -0.0000197525


BOND ANGLES
   3    1    4   C2  Nam   C2    108.342
   3    1    7   C2  Nam   C3    126.047
   4    1    7   C2  Nam   C3    125.611
   5    2   10   C3   C3  Cac    108.502
   5    2   13   C3   C3  Car    146.240
   5    2    6   C3   C3   C3     59.722
  10    2   13  Cac   C3  Car    105.258
   6    2   10   C3   C3  Cac    168.223
   6    2   13   C3   C3  Car     86.519
   1    3    9  Nam   C2  Car    107.515
   1    3   12  Nam   C2   O2    126.749
   9    3   12  Car   C2   O2    125.736
   1    4    8  Nam   C2  Car    108.132
   1    4   11  Nam   C2   O2    126.254
   8    4   11  Car   C2   O2    125.614
   2    5    7   C3   C3   C3    107.432
   2    5    6   C3   C3   C3     60.233
   6    5    7   C3   C3   C3    167.665
   2    6    5   C3   C3   C3     60.045
   1    7    5  Nam   C3   C3     95.469
   4    8   17   C2  Car  Car    132.266
   4    8    9   C2  Car  Car    107.631
   9    8   17  Car  Car  Car    120.103
   3    9   16   C2  Car  Car    131.496
   3    9    8   C2  Car  Car    108.380
   8    9   16  Car  Car  Car    120.124
   2   10   14   C3  Cac O.co2    126.302
   2   10   15   C3  Cac O.co2    107.739
  14   10   15 O.co2  Cac O.co2    125.958
   2   13   18   C3  Car  Car    120.566
   2   13   19   C3  Car  Car    119.511
  18   13   19  Car  Car  Car    119.923
   9   16   21  Car  Car  Car    119.774
   8   17   20  Car  Car  Car    119.774
  13   18   22  Car  Car  Car    119.923
  13   19   23  Car  Car  Car    120.009
  17   20   21  Car  Car  Car    120.124
  16   21   20  Car  Car  Car    120.103
  18   22   24  Car  Car  Car    120.009
  19   23   24  Car  Car  Car    120.069
  22   24   23  Car  Car  Car    120.069


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


CHIRAL ATOMS
  18   22   24   23      0.026
  18   22   24   23      0.026