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3-Quinolinecarboxaldehyde |
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ID: B187347 CAS:13669-42-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1c2c(cc(c1)C=O)cccc2 FORMULA: C10H7NO
MASS: 157.1687
EXACT MASS: 157.0527638
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.4316 0.0000
C 3 0.8254 0.8250 0.0000
C 4 1.4321 1.4333 1.6517 0.0000
C 5 1.6542 0.8305 1.4321 0.8254 0.0000
C 6 0.8192 1.6529 1.4251 0.8333 1.4347 0.0000
O 7 2.8550 2.4745 2.9707 1.4229 1.6440 2.1862
C 8 2.1821 2.1869 2.4745 0.8228 1.4293 1.4342
C 9 2.1833 0.8233 1.4280 2.1859 1.4333 2.4762
C 10 1.4250 1.4280 0.8233 2.4750 2.1856 2.1746
C 11 2.4720 1.4250 1.6466 2.8583 2.1851 2.9705
C 12 2.1777 1.6466 1.4250 2.9738 2.4771 2.8500
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 0.8250 0.0000
C 9 2.9756 2.8625 0.0000
C 10 3.7760 3.2978 1.6500 0.0000
C 11 3.7791 3.5973 0.8233 1.4280 0.0000
C 12 4.1211 3.7791 1.4280 0.8233 0.8250 0.0000
ATOMIC CHARGES
N 1 -0.2437321883
C 2 0.0178013641
C 3 0.0813087771
C 4 0.0613547474
C 5 0.0063424970
C 6 0.1020727654
O 7 -0.2830909952
C 8 0.2357051607
C 9 0.0014982694
C 10 0.0190971553
C 11 0.0000978384
C 12 0.0015446086
BOND ANGLES
2 5 4 Car Car Car 119.897
5 4 6 Car Car Car 119.750
11 9 2 Car Car Car 119.863
9 2 3 Car Car Car 120.069
4 5 2 Car Car Car 119.897
5 2 3 Car Car Car 119.782
2 9 11 Car Car Car 119.863
9 11 12 Car Car Car 120.069
TORSION ANGLES
9 2 3 1 179.974
9 2 3 10 0.026
5 2 3 1 0.026
5 2 3 10 179.974
2 3 1 6 0.026
10 3 1 6 179.974
5 4 6 1 0.026
8 4 6 1 179.974
2 5 4 6 0.026
2 5 4 8 179.974
4 6 1 3 0.026
7 8 4 6 179.974
7 8 4 5 0.026
11 9 2 3 0.026
11 9 2 5 179.974
12 10 3 2 0.026
12 10 3 1 179.974
9 11 12 10 0.026
11 12 10 3 0.026
4 5 2 3 0.026
4 5 2 9 179.974
2 9 11 12 0.026
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