Sign In Join Free

Products Information

3-Amino-1-(3,4-dichloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(3,4-dichloro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt ID: B204141
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1cc(c(cc1)Cl)Cl	
FORMULA: C15H12Cl2N2O
MASS: 307.1746
EXACT MASS: 306.0326684
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.4417     0.0000 
   C   3    0.4428     0.7142     0.0000 
   C   4    0.7159     0.7142     0.4416     0.0000 
   C   5    0.7166     0.4417     0.7159     0.4428     0.0000 
   C   6    0.5003     0.8917     0.7732     1.1644     1.2167     0.0000 
   C   7    1.1202     1.0850     1.5629     1.7590     1.5205     1.0445 
   O   8    0.8956     0.5625     1.2612     1.2612     0.8956     1.1762 
   C   9    1.4168     1.4661     1.8476     2.1020     1.9073     1.1996 
   C  10    0.7046     0.9681     1.0788     1.4191     1.3696     0.3613 
   C  11    0.7086     0.7567     1.1498     1.3770     1.1974     0.6628 
   N  12    1.2180     0.8813     1.1807     0.7975     0.5034     1.7171 
   C  13    1.4175     1.5873     1.8074     2.1324     2.0217     1.0667 
  Cl  14    1.4000     1.1966     1.8261     1.9108     1.5727     1.4710 
   C  15    1.1181     1.3823     1.4616     1.8274     1.7896     0.6927 
  Cl  16    1.9145     1.9070     2.3517     2.5779     2.3398     1.7191 
   C  17    1.1373     1.1545     0.7675     0.4460     0.8127     1.5397 
   C  18    0.8089     1.1522     0.4445     0.7689     1.1372     0.9186 
   C  19    1.3250     1.4667     0.8883     0.7708     1.1996     1.6200 
   C  20    1.1954     1.4626     0.7666     0.8847     1.3212     1.3624 

              C   7      O   8      C   9      C  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.7735     0.0000 
   C   9    0.4203     1.1939     0.0000 
   C  10    0.7273     1.0660     0.8392     0.0000 
   C  11    0.4176     0.6731     0.7256     0.4218     0.0000 
   N  12    1.8810     1.1481     2.2910     1.8460     1.6187     0.0000 
   C  13    0.7281     1.4524     0.4191     0.7287     0.8407     2.4584 
  Cl  14    0.5133     0.6811     0.8088     1.2006     0.8086     1.8112 
   C  15    0.8409     1.4017     0.7274     0.4203     0.7290     2.2627 
  Cl  16    0.8227     1.5314     0.5195     1.3585     1.2084     2.6743 
   C  17    2.2044     1.6880     2.5418     1.8283     1.8184     0.9616 
   C  18    1.8811     1.6850     2.1044     1.2760     1.4643     1.5635 
   C  19    2.4417     2.0246     2.7360     1.9534     2.0334     1.4032 
   C  20    2.3004     2.0204     2.5419     1.7183     1.8829     1.6482 

              C  13     Cl  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Cl  14    1.1991     0.0000 
   C  15    0.4217     1.3541     0.0000 
  Cl  16    0.8055     0.9488     1.2001     0.0000 
   C  17    2.5517     2.3488     2.2238     3.0222     0.0000 
   C  18    1.9816     2.2059     1.5873     2.6221     0.8875     0.0000 
   C  19    2.6803     2.6556     2.3109     3.2388     0.4424     0.7710 
   C  20    2.4261     2.5912     2.0305     3.0579     0.7633     0.4445 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.4416     0.0000 



ATOMIC CHARGES
   N   1   -0.2531552867
   C   2    0.2513258191
   C   3    0.0520154415
   C   4    0.0175222987
   C   5    0.1915143765
   C   6    0.1247860295
   C   7    0.0679379808
   O   8   -0.2726003846
   C   9    0.0681793043
   C  10   -0.0011061285
   C  11    0.0096467686
   N  12   -0.1181848200
   C  13    0.0119785287
  Cl  14   -0.0813742764
   C  15   -0.0016824491
  Cl  16   -0.0813649731
   C  17   -0.0011642381
   C  18    0.0146486224
   C  19   -0.0001831423
   C  20    0.0012605286


BOND ANGLES
   2    1    3   C2  Nam  Car    107.697
   2    1    6   C2  Nam   C3    142.310
   3    1    6  Car  Nam   C3    109.993
   1    2    5  Nam   C2   C3    108.424
   1    2    8  Nam   C2   O2    125.788
   5    2    8   C3   C2   O2    125.788
   1    3    4  Nam  Car  Car    108.091
   1    3   18  Nam  Car  Car    131.496
   4    3   18  Car  Car  Car    120.413
   3    4   17  Car  Car  Car    119.686
   3    4    5  Car  Car   C3    108.091
   5    4   17   C3  Car  Car    132.223
   2    5   12   C2   C3   N3    137.561
   2    5    4   C2   C3  Car    107.697
   4    5   12  Car   C3   N3    114.742
   1    6   10  Nam   C3  Car    108.666
   9    7   11  Car  Car  Car    119.996
  11    7   14  Car  Car   Cl    120.275
   9    7   14  Car  Car   Cl    119.729
   7    9   16  Car  Car   Cl    121.824
   7    9   13  Car  Car  Car    120.321
  13    9   16  Car  Car   Cl    117.855
   6   10   11   C3  Car  Car    115.430
   6   10   15   C3  Car  Car    124.652
  11   10   15  Car  Car  Car    119.918
   7   11   10  Car  Car  Car    120.098
   9   13   15  Car  Car  Car    119.803
  10   15   13  Car  Car  Car    119.864
   4   17   19  Car  Car  Car    120.359
   3   18   20  Car  Car  Car    119.173
  17   19   20  Car  Car  Car    119.410
  18   20   19  Car  Car  Car    120.958


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


CHIRAL ATOMS
  20   19   17    4      0.026