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5-Cyano-3-pyridinecarboxylic acid methyl ester |
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ID: API-28677 CAS:106726-82-3 Supplier:APIchem SMILES:c1(cc(cnc1)C#N)C(=O)OC ChemMol.com FORMULA: C8H6N2O2
MASS: 162.1454
EXACT MASS: 162.0429274
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 1.4340 0.0000
C 3 0.8242 1.6530 0.0000
C 4 0.8305 0.8271 1.4327 0.0000
C 5 1.4273 1.4309 0.8229 1.6520 0.0000
C 6 1.6525 0.8254 1.4305 1.4312 0.8274 0.0000
C 7 0.8250 2.1887 1.4271 1.4350 2.1800 2.4775
O 8 1.4338 2.8677 1.6446 2.1963 2.4675 2.9763
O 9 1.4188 2.4713 2.1721 1.6442 2.8461 2.9675
C 10 2.1706 3.2914 2.8466 2.4643 3.5826 3.7703
C 11 2.1861 2.1906 1.4313 2.4833 0.8313 1.4365
N 12 2.9838 2.9888 2.1914 3.3146 1.6627 2.1966
C 7 O 8 O 9 C 10 C 11 N 12
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C 7 0.0000
O 8 0.8365 0.0000
O 9 0.8184 1.4426 0.0000
C 10 1.4195 1.6640 0.8202 0.0000
C 11 2.8584 2.9643 3.5887 4.2779 0.0000
N 12 3.6015 3.5871 4.3635 5.0148 0.8314 0.0000
ATOMIC CHARGES
C 1 0.0954242715
N 2 -0.2413996749
C 3 0.0198606061
C 4 0.1053330683
C 5 0.0877746795
C 6 0.1091046253
C 7 0.3428715467
O 8 -0.2448368198
O 9 -0.4412926800
C 10 0.2559512116
C 11 0.1019900845
N 12 -0.1907809188
BOND ANGLES
3 1 7 Car Car C2 119.852
1 7 8 Car C2 O2 119.297
1 7 9 Car C2 O3 119.393
6 5 11 Car Car C1 119.999
5 11 12 Car C1 N1 179.974
7 1 3 C2 Car Car 119.852
1 3 5 Car Car Car 120.123
9 7 8 O3 C2 O2 121.310
8 7 9 O2 C2 O3 121.310
7 9 10 C2 O3 C3 120.069
11 5 6 C1 Car Car 119.999
5 6 2 Car Car Nar 119.930
TORSION ANGLES
4 1 7 8 179.974
4 1 7 9 0.026
3 1 7 8 0.026
3 1 7 9 179.974
6 2 4 1 0.026
3 5 11 12 0.026
6 5 11 12 179.974
2 4 1 7 179.974
2 4 1 3 0.026
5 6 2 4 0.026
7 1 3 5 179.974
4 1 3 5 0.026
1 7 9 10 179.974
8 7 9 10 0.026
1 3 5 11 179.974
1 3 5 6 0.026
11 5 6 2 179.974
3 5 6 2 0.026
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