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3,6-Dimethylpyrazinecarboxylic acid |
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ID: API-45733 CAS:2435-46-3 Supplier:APIchem SMILES:c1(nc(cnc1C)C)C(=O)O ChemMol.com FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES
C 1 N 2 C 3 N 4 C 5 O 6
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C 1 0.0000
N 2 1.2543 0.0000
C 3 1.2507 2.1708 0.0000
N 4 2.1676 2.5000 3.3109 0.0000
C 5 1.2500 2.1676 2.1654 1.2543 0.0000
O 6 2.1654 2.5050 1.2500 4.3330 3.3074 0.0000
C 7 2.1667 1.2471 3.3096 2.1634 2.5014 3.7521
C 8 2.5014 2.1634 3.7521 1.2471 2.1667 4.5087
O 9 2.1625 3.3096 1.2471 3.7521 2.4978 2.1634
C 10 2.1654 3.3109 2.5000 2.1708 1.2507 3.7500
C 11 3.3096 2.1625 4.3333 3.3055 3.7521 4.5100
C 7 C 8 O 9 C 10 C 11
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C 7 0.0000
C 8 1.2500 0.0000
O 9 4.3292 4.5060 0.0000
C 10 3.7521 3.3096 2.1634 0.0000
C 11 1.2507 2.1654 5.4485 5.0027 0.0000
ATOMIC CHARGES
C 1 0.1739479397
N 2 -0.2403583333
C 3 0.4062390956
N 4 -0.2451779405
C 5 0.0834827873
O 6 -0.2388051907
C 7 0.0786582786
C 8 0.1131171196
O 9 -0.2388051907
C 10 0.0539372983
C 11 0.0537641359
BOND ANGLES
4 8 7 Nar Car Car 120.077
8 7 2 Car Car Nar 120.077
7 8 4 Car Car Nar 120.077
8 4 5 Car Nar Car 120.037
TORSION ANGLES
7 2 1 3 179.974
7 2 1 5 0.026
6 3 1 2 0.026
6 3 1 5 179.974
9 3 1 2 179.974
9 3 1 5 0.026
8 4 5 1 0.026
8 4 5 10 179.974
4 5 1 2 0.026
4 5 1 3 179.974
10 5 1 2 179.974
10 5 1 3 0.026
8 7 2 1 0.026
11 7 2 1 179.974
4 8 7 2 0.026
4 8 7 11 179.974
7 8 4 5 0.026
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