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2-Quinolinecarboxaldehyde |
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ID: B187346 CAS:5470-96-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c2c(ccc1C=O)cccc2 FORMULA: C10H7NO
MASS: 157.1687
EXACT MASS: 157.0527638
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 O 5 C 6
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N 1 0.0000
C 2 0.8254 0.0000
C 3 0.8192 1.4251 0.0000
C 4 1.4316 0.8250 1.6529 0.0000
O 5 2.1828 2.8583 1.4333 2.9797 0.0000
C 6 1.6542 1.4321 1.4347 0.8305 2.4783 0.0000
C 7 1.4250 2.1793 0.8233 2.4762 0.8284 2.1842
C 8 1.4321 1.6517 0.8333 1.4333 1.6529 0.8254
C 9 1.4250 0.8233 2.1746 1.4280 3.5927 2.1856
C 10 2.1833 1.4280 2.4762 0.8233 3.7847 1.4333
C 11 2.1777 1.4250 2.8500 1.6466 4.2833 2.4771
C 12 2.4720 1.6466 2.9705 1.4250 4.3652 2.1851
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.4311 0.0000
C 9 2.8500 2.4750 0.0000
C 10 3.2995 2.1859 1.6500 0.0000
C 11 3.5878 2.9738 0.8233 1.4280 0.0000
C 12 3.7754 2.8583 1.4280 0.8233 0.8250 0.0000
ATOMIC CHARGES
N 1 -0.2420160461
C 2 0.0813693136
C 3 0.1233733832
C 4 0.0177012430
O 5 -0.2814615171
C 6 0.0031461662
C 7 0.2531329536
C 8 0.0225171182
C 9 0.0190979486
C 10 0.0014969919
C 11 0.0015446118
C 12 0.0000978333
BOND ANGLES
4 6 8 Car Car Car 119.897
6 8 3 Car Car Car 119.750
12 10 4 Car Car Car 119.863
10 4 2 Car Car Car 120.069
8 6 4 Car Car Car 119.897
6 4 2 Car Car Car 119.782
4 10 12 Car Car Car 119.863
10 12 11 Car Car Car 120.069
TORSION ANGLES
4 2 1 3 0.026
9 2 1 3 179.974
7 3 1 2 179.974
8 3 1 2 0.026
10 4 2 1 179.974
10 4 2 9 0.026
6 4 2 1 0.026
6 4 2 9 179.974
4 6 8 3 0.026
5 7 3 1 179.974
5 7 3 8 0.026
6 8 3 1 0.026
6 8 3 7 179.974
11 9 2 1 179.974
11 9 2 4 0.026
12 10 4 2 0.026
12 10 4 6 179.974
12 11 9 2 0.026
10 12 11 9 0.026
8 6 4 2 0.026
8 6 4 10 179.974
4 10 12 11 0.026
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