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3-Amino-1-isobutyl-5-nitro-1,3-dihydro-indol-2-one 1HCl salt
3-Amino-1-isobutyl-5-nitro-1,3-dihydro-indol-2-one 1HCl salt ID: B204163
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2CC(C)C)N)[N+](=O)[O-]	
FORMULA: C12H15N3O3
MASS: 249.2658
EXACT MASS: 249.1113414
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     0.4429     0.0000 
   C   4    0.8856     0.7670     0.4429     0.0000 
   C   5    0.7670     0.8856     0.7671     0.4428     0.0000 
   C   6    0.4428     0.7670     0.8857     0.7670     0.4428     0.0000 
   N   7    1.3221     1.1961     0.8091     0.4429     0.7166     1.1355 
   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     0.8091 
   N  10    1.4179     1.6538     1.5510     1.1622     0.7911     0.9776 
   C  11    1.7445     1.5097     1.0691     0.8781     1.2390     1.6344 
   C  12    2.0576     1.8507     1.4135     1.1748     1.4795     1.9015 
   C  13    2.5130     2.2589     1.8161     1.6450     1.9795     2.3922 
   C  14    2.2189     2.1054     1.6990     1.3535     1.5240     1.9668 
   O  15    1.9766     1.9766     1.6416     1.2175     1.2175     1.6415 
   N  16    0.5365     0.8693     1.2733     1.4209     1.2454     0.8279 
   O  17    0.7170     0.6546     0.4324     0.1761     0.3416     0.5985 
   O  18    1.5558     1.5280     1.9375     2.2933     2.3119     1.9813 

              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    1.1809     0.8345     0.4705     0.0000 
   C  11    0.5351     0.8667     1.2341     1.6832     0.0000 
   C  12    0.7662     0.9517     1.3769     1.7844     0.3534     0.0000 
   C  13    1.2629     1.4563     1.8859     2.2846     0.7690     0.5100 
   C  14    0.9120     0.8394     1.2751     1.5852     0.7762     0.5101 
   O  15    0.8547     0.5157     0.8547     1.0630     1.0495     0.9462 
   N  16    1.8539     1.9610     1.6371     1.7502     2.2802     2.5939 
   O  17    0.6051     0.8117     0.7104     1.1187     1.0541     1.3490 
   O  18    2.7237     2.9730     2.7490     2.9543     2.9894     3.3407 

              C  13      C  14      O  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.8253     0.0000 
   O  15    1.3688     0.5659     0.0000 
   N  16    3.0481     2.7417     2.4616     0.0000 
   O  17    1.8211     1.5074     1.3251     1.2501     0.0000 
   O  18    3.6946     3.6307     3.4884     1.2504     2.1655     0.0000 




ATOMIC CHARGES
   C   1    0.2898812719
   C   2    0.0765272087
   C   3    0.0209428502
   C   4    0.0520747679
   C   5    0.0236128948
   C   6    0.0741101031
   N   7   -0.2574430043
   C   8    0.2510593555
   C   9    0.1917034400
   N  10   -0.1181821580
   C  11    0.0981760416
   C  12    0.0202305934
   C  13    0.0017688041
   C  14    0.0017688041
   O  15   -0.2726094560
   N  16    0.0809049928
   O  17    0.0414809301
   O  18   -0.5760074400


BOND ANGLES
   6    1   16  Car  Car  Ntr    115.106
   2    1    6  Car  Car  Car    119.998
   2    1   16  Car  Car  Ntr    124.896
   1    2    3  Car  Car  Car    120.010
   2    3    4  Car  Car  Car    119.981
   5    4    7  Car  Car  Nam    108.005
   3    4    5  Car  Car  Car    120.010
   3    4    7  Car  Car  Nam    131.985
   4    5    6  Car  Car  Car    119.998
   4    5    9  Car  Car   C3    108.005
   6    5    9  Car  Car   C3    131.996
   1    6    5  Car  Car  Car    120.003
   4    7    8  Car  Nam   C2    107.992
   4    7   11  Car  Nam   C3    127.490
   8    7   11   C2  Nam   C3    124.518
   7    8    9  Nam   C2   C3    108.004
   7    8   15  Nam   C2   O2    125.998
   9    8   15   C3   C2   O2    125.998
   5    9    8  Car   C3   C2    107.992
   8    9   10   C2   C3   N3    132.004
   5    9   10  Car   C3   N3    120.003
   7   11   12  Nam   C3   C3    117.683
  11   12   13   C3   C3   C3    124.930
  11   12   14   C3   C3   C3    127.071
  13   12   14   C3   C3   C3    107.999
   1   16   17  Car  Ntr   O2      4.897
   1   16   18  Car  Ntr   O-    115.105
  17   16   18   O2  Ntr   O-    120.002


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


CHIRAL ATOMS
   2    3    4    7    179.974