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3-Amino-1-(3-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(3-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204169
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1cc(ccc1)Cl)N)[N+](=O)[O-]	
FORMULA: C15H12ClN3O3
MASS: 317.7271
EXACT MASS: 317.0567189
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4429     0.0000 
   C   3    0.7670     0.4428     0.0000 
   C   4    0.8857     0.7670     0.4428     0.0000 
   C   5    0.7670     0.8857     0.7670     0.4429     0.0000 
   C   6    0.4428     0.7670     0.8856     0.7670     0.4428     0.0000 
   N   7    1.3220     1.1960     0.8091     0.4428     0.7165     1.1354 
   C   8    1.4653     1.4653     1.1534     0.7166     0.7166     1.1534 
   C   9    1.1961     1.3221     1.1355     0.7166     0.4429     0.8092 
   N  10    1.3999     1.6490     1.5610     1.1810     0.7969     0.9579 
   C  11    1.6176     1.3627     0.9204     0.7724     1.1645     1.5381 
   C  12    1.9518     1.7196     1.2786     1.0793     1.4204     1.8274 
   C  13    2.2826     1.9980     1.5576     1.4415     1.8155     2.2049 
   C  14    2.6686     2.4045     1.9622     1.8051     2.1443     2.5553 
   C  15    2.7627     2.5566     2.1173     1.8777     2.1499     2.5836 
   C  16    2.4964     2.3455     1.9214     1.6164     1.8285     2.2700 
   C  17    2.0787     1.9267     1.5060     1.1969     1.4288     1.8669 
  Cl  18    3.0616     2.7652     2.3284     2.2190     2.5791     2.9793 
   O  19    2.0882     2.0881     1.7497     1.3279     1.3281     1.7500 
   N  20    0.6123     0.9411     1.3482     1.4963     1.3146     0.8923 
   O  21    0.6431     0.6082     0.4414     0.2517     0.3271     0.5311 
   O  22    1.6018     1.5891     2.0026     2.3529     2.3615     2.0228 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.4429     0.0000 
   C   9    0.7165     0.4428     0.0000 
   N  10    1.2173     0.8809     0.5028     0.0000 
   C  11    0.4995     0.8913     1.2158     1.7156     0.0000 
   C  12    0.7052     0.9680     1.3698     1.8454     0.3621     0.0000 
   C  13    1.1092     1.3873     1.7891     2.2656     0.6704     0.4203 
   C  14    1.4278     1.6200     2.0509     2.4958     1.0521     0.7279 
   C  15    1.4539     1.5288     1.9716     2.3659     1.2024     0.8406 
   C  16    1.1750     1.1617     1.6008     1.9673     1.0618     0.7280 
   C  17    0.7566     0.8060     1.2480     1.6657     0.6857     0.4203 
  Cl  18    1.8642     2.0754     2.5040     2.9520     1.4499     1.1591 
   O  19    0.9575     0.6279     0.9579     1.1935     1.2220     1.0957 
   N  20    1.9286     2.0308     1.7010     1.7681     2.2271     2.5638 
   O  21    0.6792     0.8665     0.7294     1.1238     1.0197     1.3310 
   O  22    2.7851     3.0282     2.7969     2.9672     2.9004     3.2625 

              C  13      C  14      C  15      C  16      C  17     Cl  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.4202     0.0000 
   C  15    0.7278     0.4202     0.0000 
   C  16    0.8405     0.7280     0.4203     0.0000 
   C  17    0.7279     0.8405     0.7279     0.4202     0.0000 
  Cl  18    0.7800     0.4564     0.7371     1.1307     1.2955     0.0000 
   O  19    1.4449     1.5129     1.2661     0.8459     0.7173     1.9515 
   N  20    2.8890     3.2789     3.3740     3.1001     2.6844     3.6666 
   O  21    1.6900     2.0566     2.1258     1.8533     1.4357     2.4685 
   O  22    3.4749     3.8944     4.1022     3.9240     3.5080     4.1946 

              O  19      N  20      O  21      O  22
              --------------------------------------------
   O  19    0.0000 
   N  20    2.6390     0.0000 
   O  21    1.4938     1.2501     0.0000 
   O  22    3.6560     1.2472     2.1627     0.0000 



ATOMIC CHARGES
   C   1    0.2898812730
   C   2    0.0765273421
   C   3    0.0209535965
   C   4    0.0524158201
   C   5    0.0236236293
   C   6    0.0741102365
   N   7   -0.2531501196
   C   8    0.2513286044
   C   9    0.1917127279
   N  10   -0.1181820321
   C  11    0.1247853870
   C  12   -0.0011594273
   C  13    0.0087934312
   C  14    0.0574116738
   C  15    0.0113752883
   C  16    0.0005966613
   C  17   -0.0025482209
  Cl  18   -0.0822539817
   O  19   -0.2726003726
   N  20    0.0809049928
   O  21    0.0414809301
   O  22   -0.5760074400


BOND ANGLES
   2    1   20  Car  Car  Ntr    125.465
   2    1    6  Car  Car  Car    119.993
   6    1   20  Car  Car  Ntr    114.541
   1    2    3  Car  Car  Car    119.992
   2    3    4  Car  Car  Car    120.014
   3    4    7  Car  Car  Nam    132.015
   5    4    7  Car  Car  Nam    107.992
   3    4    5  Car  Car  Car    119.993
   4    5    9  Car  Car   C3    107.995
   6    5    9  Car  Car   C3    132.013
   4    5    6  Car  Car  Car    119.992
   1    6    5  Car  Car  Car    120.014
   4    7    8  Car  Nam   C2    108.011
   4    7   11  Car  Nam   C3    109.948
   8    7   11   C2  Nam   C3    142.041
   7    8    9  Nam   C2   C3    107.997
   7    8   19  Nam   C2   O2    125.951
   9    8   19   C3   C2   O2    126.052
   5    9    8  Car   C3   C2    108.006
   8    9   10   C2   C3   N3    137.289
   5    9   10  Car   C3   N3    114.705
   7   11   12  Nam   C3  Car    108.816
  11   12   13   C3  Car  Car    117.768
  11   12   17   C3  Car  Car    122.253
  13   12   17  Car  Car  Car    119.979
  12   13   14  Car  Car  Car    120.016
  13   14   15  Car  Car  Car    119.997
  13   14   18  Car  Car   Cl    125.617
  15   14   18  Car  Car   Cl    114.386
  14   15   16  Car  Car  Car    120.004
  15   16   17  Car  Car  Car    119.987
  12   17   16  Car  Car  Car    120.019
   1   20   21  Car  Ntr   O2      5.415
   1   20   22  Car  Ntr   O-    114.586
  21   20   22   O2  Ntr   O-    120.001


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


CHIRAL ATOMS
   5    6    1   20    179.974