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1-Cyclopropyl-methyl-3-Amino-5-nitro-1,3-dihydro-indol-2-one1HCl salt
1-Cyclopropyl-methyl-3-Amino-5-nitro-1,3-dihydro-indol-2-one1HCl salt ID: B204164
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(ccc2c(c1)C(C(=O)N2CC1CC1)N)[N+](=O)[O-]	
FORMULA: C12H13N3O3
MASS: 247.2499
EXACT MASS: 247.0956913
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    1.1960     1.3220     1.1355     0.7165     0.4429     0.8091 
   N  10    1.4179     1.6538     1.5510     1.1622     0.7911     0.9776 
   C  11    1.7660     1.5102     1.0675     0.9146     1.2940     1.6779 
   C  12    1.7294     1.3990     0.9714     0.9819     1.4134     1.7353 
   C  13    1.5501     1.1438     0.8060     1.0421     1.4766     1.6849 
   C  14    2.0386     1.6451     1.2776     1.4169     1.8593     2.1286 
   O  15    2.0022     2.0022     1.6663     1.2428     1.2428     1.6663 
   N  16    0.5853     0.8905     1.3053     1.4710     1.3090     0.8960 
   O  17    1.0138     1.4130     1.7809     1.8377     1.5519     1.1108 
   O  18    1.0139     1.1019     1.5425     1.8324     1.7808     1.4165 

              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    1.1809     0.8345     0.4706     0.0000 
   C  11    0.6035     0.9541     1.3115     1.7650     0.0000 
   C  12    0.8241     1.2397     1.5335     2.0020     0.3680     0.0000 
   C  13    1.0978     1.5406     1.7251     2.1895     0.8475     0.5070 
   C  14    1.3250     1.7463     2.0250     2.4954     0.8443     0.5070 
   O  15    0.8781     0.5414     0.8781     1.0795     1.1564     1.5107 
   N  16    1.9067     2.0235     1.7049     1.8227     2.3417     2.2765 
   O  17    2.2393     2.2489     1.8566     1.8234     2.7481     2.7398 
   O  18    2.2743     2.4713     2.2070     2.3788     2.6091     2.4654 

              C  13      C  14      O  15      N  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5069     0.0000 
   O  15    1.9139     2.0007     0.0000 
   N  16    2.0301     2.5340     2.5512     0.0000 
   O  17    2.5532     3.0483     2.7347     0.5853     0.0000 
   O  18    2.1143     2.6161     3.0111     0.5853     1.0138     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   -0.5760074400
   O  18    0.0414809301


BOND ANGLES
   6    1   16  Car  Car  Ntr    120.629
   2    1    6  Car  Car  Car    119.998
   2    1   16  Car  Car  Ntr    119.372
   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    107.993
   6    5    9  Car  Car   C3    132.008
   1    6    5  Car  Car  Car    120.003
   4    7    8  Car  Nam   C2    107.992
   4    7   11  Car  Nam   C3    121.107
   8    7   11   C2  Nam   C3    130.901
   7    8    9  Nam   C2   C3    107.997
   7    8   15  Nam   C2   O2    125.998
   9    8   15   C3   C2   O2    126.005
   5    9    8  Car   C3   C2    108.012
   8    9   10   C2   C3   N3    131.999
   5    9   10  Car   C3   N3    119.988
   7   11   12  Nam   C3   C3    113.825
  11   12   13   C3   C3   C3    150.851
  11   12   14   C3   C3   C3    149.155
  13   12   14   C3   C3   C3     59.994
  12   13   14   C3   C3   C3     60.005
  12   14   13   C3   C3   C3     60.001
   1   16   17  Car  Ntr   O-    119.999
   1   16   18  Car  Ntr   O2    120.010
  17   16   18   O-  Ntr   O2    119.991


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      0.026
   8    7   11   12    179.974
   7   11   12   13      0.026
   7   11   12   14    179.974
  11   12   13   14    179.974
  14   12   13   14      0.026
  12   13   14   12      0.026
  13   14   12   11    179.974
  13   14   12   13      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