Sign In Join Free

Products Information


ID: 1701407920
Supplier:Focus Synthesis LLC.

Get a quote


SMILES:C(=O)(c1sccc1)N1CCNCC1	
FORMULA: C9H12N2OS
MASS: 196.2694
EXACT MASS: 196.0670340
INTERATOMIC DISTANCES

              C   1      C   2      N   3      S   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8196     0.0000 
   N   3    0.8232     1.4228     0.0000 
   S   4    1.4674     0.8244     2.2033     0.0000 
   O   5    0.8270     1.4281     1.4270     1.7265     0.0000 
   C   6    1.4702     0.8288     1.7217     1.3322     2.2119     0.0000 
   N   7    2.4789     2.9767     1.6557     3.7955     2.9747     2.9509 
   C   8    2.1402     1.3458     2.7534     0.8278     2.5336     1.3427 
   C   9    2.1340     1.3393     2.5234     1.3322     2.7521     0.8250 
   C  10    1.4318     2.1797     0.8262     2.8980     1.6520     2.5478 
   C  11    1.4257     1.6464     0.8213     2.4674     2.1794     1.5159 
   C  12    2.1785     2.4696     1.4257     3.2901     2.8527     2.2663 
   C  13    2.1798     2.8520     1.4292     3.6219     2.4668     3.0568 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    4.2129     0.0000 
   C   9    3.7620     0.8301     0.0000 
   C  10    1.4230     3.5253     3.3457     0.0000 
   C  11    1.4350     2.7962     2.3294     1.4219     0.0000 
   C  12    0.8315     3.5855     3.0455     1.6402     0.8232     0.0000 
   C  13    0.8286     4.1784     3.8804     0.8149     1.6497     1.4312 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.2551259108
   C   2    0.0830044018
   N   3   -0.2727157319
   S   4   -0.0819012830
   O   5   -0.2693561921
   C   6    0.0115595554
   N   7   -0.2144396810
   C   8    0.0355876954
   C   9    0.0076373283
   C  10    0.1125370763
   C  11    0.1125370763
   C  12    0.1102119219
   C  13    0.1102119219


BOND ANGLES
   2    1    3  Car   C2  Nam    120.009
   2    1    5  Car   C2   O2    120.284
   3    1    5  Nam   C2   O2    119.706
   1    2    4   C2  Car   S2    126.391
   1    2    6   C2  Car  Car    126.227
   4    2    6   S2  Car  Car    107.381
   1    3   10   C2  Nam   C3    120.465
   1    3   11   C2  Nam   C3    120.212
  10    3   11   C3  Nam   C3    119.323
   2    4    8  Car   S2  Car    109.087
   2    6    9  Car  Car  Car    108.159
  12    7   13   C3   N3   C3    119.111
   4    8    9   S2  Car  Car    106.937
   6    9    8  Car  Car  Car    108.435
   3   10   13  Nam   C3   C3    121.119
   3   11   12  Nam   C3   C3    120.212
   7   12   11   N3   C3   C3    120.277
   7   13   10   N3   C3   C3    119.959


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