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phenyl 3,4-dimethylisoxazol-5-ylcarbamate
phenyl 3,4-dimethylisoxazol-5-ylcarbamate
ID: BP-11730
Supplier:BroadPharm

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SMILES:c1(c(c(no1)C)C)NC(=O)Oc1ccccc1	
FORMULA: C12H12N2O3
MASS: 232.2353
EXACT MASS: 232.0847923
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6010     0.0000 
   N   3    0.6010     1.1917     0.0000 
   N   4    0.9690     0.9708     1.3905     0.0000 
   O   5    0.5981     0.9706     0.8253     0.5988     0.0000 
   C   6    1.0417     1.5270     0.6011     1.9547     1.4167     0.0000 
   C   7    0.9700     0.6000     1.5460     0.5993     0.9693     2.0056 
   O   8    1.5869     2.1117     1.0375     2.4249     1.8439     0.5974 
   O   9    1.2021     1.4771     1.0399     2.1705     1.7341     0.6000 
   C  10    1.0687     0.5994     1.5672     1.5528     1.5511     1.7068 
   C  11    2.0792     2.5400     1.5870     2.9747     2.4098     1.0375 
   C  12    1.5511     1.0667     2.1391     1.0709     1.5521     2.5688 
   C  13    2.6173     3.1107     2.0792     3.4654     2.8803     1.5869 
   C  14    2.1640     2.5103     1.7996     3.1207     2.6090     1.1985 
   C  15    2.7514     3.0621     2.4006     3.7133     3.2087     1.7995 
   C  16    3.1167     3.5671     2.6132     4.0036     3.4292     2.0750 
   C  17    3.1739     3.5460     2.7475     4.1133     3.5720     2.1600 

              C   7      O   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.5565     0.0000 
   O   9    2.0500     1.0377     0.0000 
   C  10    1.0710     2.3014     1.4328     0.0000 
   C  11    3.0412     0.6011     1.1985     2.6142     0.0000 
   C  12    0.6001     3.1350     2.5394     1.3044     3.5961     0.0000 
   C  13    3.5866     1.0417     1.7995     3.2115     0.6010     4.1554 
   C  14    3.0707     1.0399     1.0375     2.4442     0.6000     3.5752 
   C  15    3.6365     1.5891     1.5869     2.9315     1.0398     4.1192 
   C  16    4.0778     1.5870     2.1600     3.5928     1.0375     4.6280 
   C  17    4.0998     1.7996     2.0750     3.4710     1.1985     4.6117 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.0398     0.0000 
   C  15    1.2000     0.6010     0.0000 
   C  16    0.5975     1.1985     1.0378     0.0000 
   C  17    1.0378     1.0375     0.5975     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.2505455185
   C   2    0.0484994632
   N   3   -0.1049239808
   N   4   -0.0800465525
   O   5   -0.3369364510
   C   6    0.4325613641
   C   7    0.0983792679
   O   8   -0.4088143170
   O   9   -0.2236619253
   C  10    0.0371529276
   C  11    0.1500998084
   C  12    0.0553675929
   C  13    0.0376538254
   C  14    0.0376538254
   C  15    0.0031337806
   C  16    0.0031337806
   C  17    0.0002020721


BOND ANGLES
   2    1    3  Car  Car  Nam    164.944
   2    1    5  Car  Car   O2    108.079
   3    1    5  Nam  Car   O2     86.977
   1    2    7  Car  Car  Car    107.722
   1    2   10  Car  Car   C3    125.803
   7    2   10  Car  Car   C3    126.475
   1    3    6  Car  Nam   C2    120.118
   5    4    7   O2  Nar  Car    108.008
   1    5    4  Car   O2  Nar    108.111
   3    6    8  Nam   C2   O3    119.917
   3    6    9  Nam   C2   O2    119.939
   8    6    9   O3   C2   O2    120.145
   2    7   12  Car  Car   C3    125.448
   2    7    4  Car  Car  Nar    108.080
   4    7   12  Nar  Car   C3    126.472
   6    8   11   C2   O3  Car    119.917
   8   11   13   O3  Car  Car    120.118
   8   11   14   O3  Car  Car    119.939
  13   11   14  Car  Car  Car    119.944
  11   13   16  Car  Car  Car    119.917
  11   14   15  Car  Car  Car    119.944
  14   15   17  Car  Car  Car    119.917
  13   16   17  Car  Car  Car    120.140
  15   17   16  Car  Car  Car    120.140


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