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3-Amino-1-(4-fluoro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-(4-fluoro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204172
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2Cc1ccc(cc1)F)N)[N+](=O)[O-]	
FORMULA: C15H12FN3O3
MASS: 301.2725
EXACT MASS: 301.0862695
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.4428     0.0000 
   C   3    0.7671     0.4428     0.0000 
   C   4    0.8857     0.7670     0.4428     0.0000 
   C   5    0.7671     0.8856     0.7670     0.4428     0.0000 
   C   6    0.4429     0.7670     0.8857     0.7670     0.4428     0.0000 
   N   7    1.3221     1.1960     0.8091     0.4429     0.7165     1.1355 
   C   8    1.4654     1.4653     1.1534     0.7166     0.7165     1.1534 
   C   9    1.1961     1.3220     1.1355     0.7165     0.4428     0.8091 
   N  10    1.4000     1.6490     1.5611     1.1810     0.7970     0.9579 
   C  11    1.6488     1.3997     0.9577     0.7967     1.1807     1.5608 
   C  12    1.9852     1.7574     1.3168     1.1101     1.4439     1.8545 
   C  13    2.3404     2.0666     1.6248     1.4886     1.8499     2.2479 
   C  14    2.7107     2.4625     2.0197     1.8380     2.1591     2.5781 
   C  15    2.7716     2.5834     2.1475     1.8859     2.1363     2.5741 
   C  16    2.4788     2.3433     1.9249     1.6041     1.7962     2.2387 
   C  17    2.0674     1.9230     1.5055     1.1877     1.4094     1.8488 
   F  18    3.2976     3.1167     2.6810     2.4129     2.6424     3.0835 
   O  19    2.0230     2.0228     1.6863     1.2632     1.2633     1.6865 
   N  20    0.6576     0.9310     1.3559     1.5414     1.3934     0.9849 
   O  21    0.5997     0.4892     0.3224     0.2979     0.4571     0.5869 
   O  22    1.7196     1.6850     2.0893     2.4513     2.4753     2.1451 

              N   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.4429     0.0000 
   C   9    0.7166     0.4429     0.0000 
   N  10    1.2174     0.8809     0.5028     0.0000 
   C  11    0.5026     0.8809     1.2172     1.7151     0.0000 
   C  12    0.7276     0.9735     1.3817     1.8529     0.3622     0.0000 
   C  13    1.1376     1.3897     1.8018     2.2704     0.6941     0.4202 
   C  14    1.4444     1.6037     2.0405     2.4720     1.0669     0.7279 
   C  15    1.4537     1.4929     1.9348     2.3120     1.2018     0.8405 
   C  16    1.1612     1.1158     1.5510     1.9036     1.0458     0.7279 
   C  17    0.7459     0.7775     1.2200     1.6333     0.6611     0.4203 
   F  18    1.9764     1.9704     2.4049     2.7383     1.7337     1.3718 
   O  19    0.8970     0.5622     0.8974     1.1487     1.1480     1.0487 
   N  20    1.9795     2.1066     1.7932     1.8834     2.2865     2.6311 
   O  21    0.7407     0.9763     0.8621     1.2540     1.0518     1.3855 
   O  22    2.8797     3.1341     2.9126     3.0928     3.0177     3.3794 

              C  13      C  14      C  15      C  16      C  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.4203     0.0000 
   C  15    0.7279     0.4202     0.0000 
   C  16    0.8405     0.7279     0.4203     0.0000 
   C  17    0.7279     0.8405     0.7279     0.4203     0.0000 
   F  18    1.1984     0.7985     0.5336     0.8546     1.2365     0.0000 
   O  19    1.3917     1.4544     1.2068     0.7868     0.6639     1.5944 
   N  20    2.9716     3.3528     3.4270     3.1363     2.7250     3.9542 
   O  21    1.7452     2.1113     2.1779     1.9018     1.4849     2.7067 
   O  22    3.6209     4.0376     4.2195     4.0142     3.5947     4.7512 

              O  19      N  20      O  21      O  22
              --------------------------------------------
   O  19    0.0000 
   N  20    2.6567     0.0000 
   O  21    1.5350     1.2500     0.0000 
   O  22    3.6958     1.2493     2.1644     0.0000 



ATOMIC CHARGES
   C   1    0.2898812730
   C   2    0.0765273421
   C   3    0.0209535965
   C   4    0.0524158185
   C   5    0.0236236293
   C   6    0.0741102365
   N   7   -0.2531504627
   C   8    0.2513286031
   C   9    0.1917127279
   N  10   -0.1181820321
   C  11    0.1247606963
   C  12   -0.0018556320
   C  13   -0.0002970575
   C  14    0.0293685330
   C  15    0.1401252363
   C  16    0.0293685330
   C  17   -0.0002970575
   F  18   -0.2041720939
   O  19   -0.2726003726
   N  20    0.0809049928
   O  21    0.0414809301
   O  22   -0.5760074400


BOND ANGLES
   2    1   20  Car  Car  Ntr    114.143
   2    1    6  Car  Car  Car    119.985
   6    1   20  Car  Car  Ntr    125.872
   1    2    3  Car  Car  Car    120.017
   2    3    4  Car  Car  Car    119.992
   3    4    7  Car  Car  Nam    131.992
   5    4    7  Car  Car  Nam    108.004
   3    4    5  Car  Car  Car    120.004
   4    5    9  Car  Car   C3    108.011
   6    5    9  Car  Car   C3    131.985
   4    5    6  Car  Car  Car    120.004
   1    6    5  Car  Car  Car    119.998
   4    7    8  Car  Nam   C2    107.992
   4    7   11  Car  Nam   C3    114.705
   8    7   11   C2  Nam   C3    137.303
   7    8    9  Nam   C2   C3    107.994
   7    8   19  Nam   C2   O2    125.944
   9    8   19   C3   C2   O2    126.063
   5    9    8  Car   C3   C2    108.000
   8    9   10   C2   C3   N3    137.268
   5    9   10  Car   C3   N3    114.733
   7   11   12  Nam   C3  Car    113.572
  11   12   13   C3  Car  Car    124.870
  11   12   17   C3  Car  Car    115.124
  13   12   17  Car  Car  Car    120.006
  12   13   14  Car  Car  Car    119.997
  13   14   15  Car  Car  Car    120.006
  14   15   16  Car  Car  Car    120.001
  14   15   18  Car  Car    F    113.147
  16   15   18  Car  Car    F    126.852
  15   16   17  Car  Car  Car    119.993
  12   17   16  Car  Car  Car    119.996
   1   20   21  Car  Ntr   O2      5.922
   1   20   22  Car  Ntr   O-    125.923
  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
  13   14   15   16      0.026
  13   14   15   18    179.974
  14   15   16   17      0.026
  18   15   16   17    179.974
  15   16   17   12      0.026
  16   17   12   11    179.974
  16   17   12   13      0.026
   2    1   20   21      0.026
   2    1   20   22      0.026
   6    1   20   21    179.974
   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