Sign In Join Free

Products Information

Indole-3-carboxaldehyde
Indole-3-carboxaldehyde ID: CHH14016
CAS:487-89-8
Supplier:ChemiK Co.,Ltd.

Get a quote


SMILES:[nH]1cc(c2ccccc12)C=O	
FORMULA: C9H7NO
MASS: 145.1580
EXACT MASS: 145.0527638
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8938     0.0000 
   C   3    1.4462     0.8938     0.0000 
   C   4    1.4461     1.4461     0.8937     0.0000 
   C   5    2.2916     2.3278     1.6329     0.8938     0.0000 
   C   6    2.6681     2.9573     2.4138     1.5480     0.8937     0.0000 
   C   7    2.4138     2.9573     2.6682     1.7875     1.5480     0.8938 
   C   8    1.6329     2.3277     2.2916     1.5480     1.7875     1.5480 
   C   9    0.8937     1.4461     1.4461     0.8938     1.5480     1.7875 
   C  10    2.3127     1.5927     0.8937     1.5927     2.0180     2.9016 
   O  11    2.7356     1.8667     1.5480     2.3923     2.9062     3.7832 

              C   7      C   8      C   9      C  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    0.8938     0.0000 
   C   9    1.5480     0.8937     0.0000 
   C  10    3.3513     3.1138     2.3127     0.0000 
   O  11    4.1781     3.8384     2.9778     0.8937     0.0000 



ATOMIC CHARGES
   N   1   -0.2437296167
   C   2    0.1021209445
   C   3    0.0627515224
   C   4    0.0223463082
   C   5    0.0016479793
   C   6    0.0000997330
   C   7    0.0015446240
   C   8    0.0190990911
   C   9    0.0814564644
   C  10    0.2357532785
   O  11   -0.2830903286


BOND ANGLES
   2    1    9  Car  Nar  Car    107.999
   1    2    3  Nar  Car  Car    108.000
   2    3    4  Car  Car  Car    107.997
   2    3   10  Car  Car   C2    125.999
   4    3   10  Car  Car   C2    126.003
   3    4    5  Car  Car  Car    132.001
   3    4    9  Car  Car  Car    108.003
   5    4    9  Car  Car  Car    119.997
   4    5    6  Car  Car  Car    120.002
   5    6    7  Car  Car  Car    120.002
   6    7    8  Car  Car  Car    119.997
   7    8    9  Car  Car  Car    120.002
   1    9    8  Nar  Car  Car    131.998
   4    9    8  Car  Car  Car    120.002
   1    9    4  Nar  Car  Car    108.001
   3   10   11  Car   C2   O2    120.001


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