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3-Amino-1-benzyl-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-benzyl-1,3-dihydro-indol-2-one 1HCl salt ID: B204137
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1ccccc1	
FORMULA: C15H14N2O
MASS: 238.2845
EXACT MASS: 238.1106131
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4442     0.0000 
   C   3    0.4414     0.7194     0.0000 
   C   4    0.7159     0.7181     0.4459     0.0000 
   C   5    0.7167     0.4442     0.7193     0.4427     0.0000 
   C   6    0.4427     0.7891     0.7866     1.1453     1.1458     0.0000 
   O   7    0.8957     0.5584     1.2619     1.2612     0.8957     1.0364 
   N   8    1.2139     0.8782     1.1808     0.7942     0.4992     1.6352 
   C   9    0.7503     0.9028     1.1687     1.4567     1.3347     0.4350 
   C  10    1.1343     1.1544     0.7690     0.4423     0.8084     1.5417 
   C  11    0.8088     1.1560     0.4423     0.7690     1.1372     0.9988 
   C  12    0.8647     0.7933     1.3047     1.4764     1.2321     0.7485 
   C  13    1.1311     1.3230     1.5158     1.8468     1.7525     0.7305 
   C  14    1.3194     1.4661     0.8848     0.7667     1.1959     1.6575 
   C  15    1.1950     1.4674     0.7667     0.8869     1.3231     1.4362 
   C  16    1.4790     1.5825     1.8911     2.1834     2.0260     1.1200 
   C  17    1.2864     1.1758     1.7262     1.8802     1.5971     1.1314 
   C  18    1.5394     1.5219     1.9774     2.1960     1.9593     1.2740 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.1450     0.0000 
   C   9    0.8872     1.7784     0.0000 
   C  10    1.6840     0.9561     1.8835     0.0000 
   C  11    1.6850     1.5601     1.4292     0.8875     0.0000 
   C  12    0.5381     1.5991     0.4191     1.9187     1.6525     0.0000 
   C  13    1.2562     2.1987     0.4203     2.2609     1.7020     0.7281 
   C  14    2.0201     1.3995     2.0531     0.4445     0.7654     2.1688 
   C  15    2.0210     1.6483     1.8622     0.7691     0.4424     2.0573 
   C  16    1.3681     2.4302     0.7288     2.6121     2.1102     0.8420 
   C  17    0.7629     1.9047     0.7274     2.3220     2.0703     0.4217 
   C  18    1.1712     2.3017     0.8392     2.6371     2.2668     0.7287 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.3871     0.0000 
   C  15    2.1443     0.4417     0.0000 
   C  16    0.4217     2.7725     2.5512     0.0000 
   C  17    0.8409     2.5867     2.4784     0.7281     0.0000 
   C  18    0.7273     2.8587     2.6964     0.4190     0.4203     0.0000 




ATOMIC CHARGES
   N   1   -0.2531556401
   C   2    0.2513258179
   C   3    0.0520154400
   C   4    0.0175222987
   C   5    0.1915143765
   C   6    0.1247588909
   O   7   -0.2726003846
   N   8   -0.1181848200
   C   9   -0.0019981515
   C  10   -0.0011642381
   C  11    0.0146486224
   C  12   -0.0026016076
   C  13   -0.0026016076
   C  14   -0.0001831423
   C  15    0.0012605286
   C  16   -0.0002688548
   C  17   -0.0002688548
   C  18   -0.0000186735


BOND ANGLES
   2    1    3   C2  Nam  Car    108.650
   2    1    6   C2  Nam   C3    125.677
   3    1    6  Car  Nam   C3    125.672
   1    2    5  Nam   C2   C3    107.553
   1    2    7  Nam   C2   O2    126.227
   5    2    7   C3   C2   O2    126.220
   1    3    4  Nam  Car  Car    107.577
   1    3   11  Nam  Car  Car    132.479
   4    3   11  Car  Car  Car    119.944
   3    4   10  Car  Car  Car    119.944
   3    4    5  Car  Car   C3    108.095
   5    4   10   C3  Car  Car    131.961
   2    5    8   C2   C3   N3    137.062
   2    5    4   C2   C3  Car    108.125
   4    5    8  Car   C3   N3    114.813
   1    6    9  Nam   C3  Car    117.475
   6    9   12   C3  Car  Car    122.399
   6    9   13   C3  Car  Car    117.280
  12    9   13  Car  Car  Car    120.321
   4   10   14  Car  Car  Car    119.649
   3   11   15  Car  Car  Car    120.118
   9   12   17  Car  Car  Car    119.803
   9   13   16  Car  Car  Car    119.877
  10   14   15  Car  Car  Car    120.407
  11   15   14  Car  Car  Car    119.938
  13   16   18  Car  Car  Car    119.793
  12   17   18  Car  Car  Car    119.864
  16   18   17  Car  Car  Car    120.344


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


CHIRAL ATOMS
  17   18   16   13      0.026