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6-Cyanoisoquinoline |
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ID: API-28680 CAS:106778-42-1 Supplier:APIchem SMILES:c1ncc2c(c1)cc(cc2)C#N ChemMol.com FORMULA: C10H6N2
MASS: 154.1680
EXACT MASS: 154.0530982
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 0.8274 0.0000
C 3 1.4310 0.8255 0.0000
C 4 0.8229 1.4305 1.6530 0.0000
C 5 1.4273 1.6525 1.4341 0.8241 0.0000
C 6 1.6483 1.4291 0.8272 1.4284 0.8268 0.0000
C 7 2.4733 2.1826 1.4296 2.1820 1.4300 0.8250
C 8 2.9735 2.8595 2.1856 2.4750 1.6509 1.4304
C 9 2.8536 2.9751 2.4786 2.1791 1.4263 1.6515
C 10 2.1781 2.4749 2.1857 1.4258 0.8223 1.4296
C 11 3.5910 3.7809 3.3036 2.8536 2.1798 2.4765
N 12 4.3622 4.5955 4.1304 3.5939 2.9737 3.3032
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.8267 0.0000
C 9 1.4331 0.8299 0.0000
C 10 1.6520 1.4318 0.8237 0.0000
C 11 2.1871 1.4334 0.8250 1.4278 0.0000
N 12 2.9803 2.1877 1.6517 2.1841 0.8267 0.0000
ATOMIC CHARGES
C 1 0.0988840195
N 2 -0.2423188703
C 3 0.0988354079
C 4 0.0206992401
C 5 0.0037115741
C 6 0.0192227769
C 7 0.0022343859
C 8 0.0103254324
C 9 0.0684496470
C 10 0.0103738372
C 11 0.1004132083
N 12 -0.1908306591
BOND ANGLES
6 5 4 Car Car Car 119.811
5 4 1 Car Car Car 120.135
11 9 10 C1 Car Car 120.009
9 10 5 Car Car Car 120.119
10 9 11 Car Car C1 120.009
9 11 12 Car C1 N1 179.865
4 5 6 Car Car Car 119.811
5 6 7 Car Car Car 119.929
TORSION ANGLES
6 7 8 9 0.026
10 5 4 1 179.974
6 5 4 1 0.026
7 8 9 10 0.026
7 8 9 11 179.974
5 4 1 2 0.026
8 9 10 5 0.026
11 9 10 5 179.974
9 10 5 4 179.974
9 10 5 6 0.026
8 9 11 12 0.026
10 9 11 12 179.974
1 2 3 6 0.026
4 5 6 3 0.026
4 5 6 7 179.974
10 5 6 3 179.974
10 5 6 7 0.026
2 3 6 5 0.026
2 3 6 7 179.974
5 6 7 8 0.026
3 6 7 8 179.974
4 1 2 3 0.026
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