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4-Nitrosalicylic acid |
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ID: API-41487 CAS:619-19-2 Supplier:APIchem SMILES:Oc1c(ccc([N+](=O)[O-])c1)C(=O)O ChemMol.com FORMULA: C7H5NO5
MASS: 183.1183
EXACT MASS: 183.0167723
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 N 6
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O 1 0.0000
O 2 3.0000 0.0000
O 3 1.7321 1.7320 0.0000
O 4 4.3589 5.0000 5.2915 0.0000
O 5 3.6056 5.2915 5.0000 1.7320 0.0000
N 6 3.4641 4.5826 4.5826 1.0000 1.0000 0.0000
C 7 1.7321 1.7320 1.7320 3.6055 3.6055 3.0000
C 8 1.0001 2.6457 2.0000 3.4641 3.0000 2.6457
C 9 2.6458 3.6055 3.6055 1.7320 1.7320 1.0000
C 10 1.7321 3.4641 3.0000 2.6457 2.0000 1.7320
C 11 2.6458 2.0000 2.6457 3.0000 3.4641 2.6457
C 12 3.0000 3.0000 3.4641 2.0000 2.6457 1.7320
C 13 2.0000 1.0000 1.0000 4.5826 4.5826 4.0000
H 14 1.8397 4.0130 3.3533 2.8292 1.7733 1.8397
H 15 3.1409 1.7733 2.8292 3.3533 4.0130 3.1408
H 16 3.6201 3.3533 4.0130 1.7733 2.8292 1.8397
H 17 0.6200 3.6200 2.2901 4.4726 3.4849 3.5192
H 18 3.3533 0.6200 1.8396 5.6200 5.8808 5.1927
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 2.0000 1.7320 0.0000
C 10 1.7320 1.0000 1.0000 0.0000
C 11 1.0000 1.7320 1.7320 2.0000 0.0000
C 12 1.7320 2.0000 1.0000 1.7320 1.0000 0.0000
C 13 1.0000 1.7320 3.0000 2.6457 1.7320 2.6457
H 14 2.2901 1.4158 1.4158 0.6201 2.6200 2.2901
H 15 1.4158 2.2901 2.2901 2.6200 0.6201 1.4158
H 16 2.2901 2.6200 1.4158 2.2901 1.4158 0.6201
H 17 2.2901 1.4158 2.8292 1.8397 3.1408 3.3533
H 18 2.2901 3.1407 4.2100 4.0130 2.6200 3.6200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.1408 0.0000
H 15 1.8397 3.2401 0.0000
H 16 3.1408 2.8060 1.6200 0.0000
H 17 2.6200 1.7320 3.6740 3.9666 0.0000
H 18 1.4158 4.5380 2.3716 3.9665 3.9665 0.0000
ATOMIC CHARGES
O 1 -0.5057223509
O 2 -0.4770420835
O 3 -0.2449978532
O 4 -0.5760380573
O 5 0.0414424980
N 6 0.0797182889
C 7 0.1005219055
C 8 0.1372493039
C 9 0.2766662631
C 10 0.0577963131
C 11 -0.0378113706
C 12 0.0166000985
C 13 0.3403631939
H 14 0.0722457513
H 15 0.0628903433
H 16 0.0685407632
H 17 0.2921673530
H 18 0.2954096396
BOND ANGLES
17 1 8 HO O3 Car 120.000
1 8 10 O3 Car Car 119.998
8 1 17 Car O3 HO 120.000
18 2 13 HO O3 C2 120.001
13 2 18 C2 O3 HO 120.001
11 7 8 Car Car Car 119.999
7 8 10 Car Car Car 120.001
13 7 8 C2 Car Car 120.001
7 8 10 Car Car Car 120.001
8 7 11 Car Car Car 119.999
7 11 12 Car Car Car 120.001
7 11 15 Car Car HC 120.002
13 7 11 C2 Car Car 120.001
7 11 12 Car Car Car 120.001
7 11 15 Car Car HC 120.002
8 7 13 Car Car C2 120.001
11 7 13 Car Car C2 120.001
12 9 10 Car Car Car 119.999
9 10 14 Car Car HC 120.002
10 9 12 Car Car Car 119.999
9 12 16 Car Car HC 120.002
15 11 12 HC Car Car 119.997
11 12 16 Car Car HC 119.997
12 11 15 Car Car HC 119.997
TORSION ANGLES
17 1 8 7 179.974
17 1 8 10 0.026
18 2 13 3 0.026
18 2 13 7 179.974
4 6 9 10 179.974
4 6 9 12 0.026
5 6 9 10 0.026
5 6 9 12 179.974
11 7 8 1 179.974
11 7 8 10 0.026
13 7 8 1 0.026
13 7 8 10 179.974
8 7 11 12 0.026
8 7 11 15 179.974
13 7 11 12 179.974
13 7 11 15 0.026
8 7 13 2 179.974
8 7 13 3 0.026
11 7 13 2 0.026
11 7 13 3 179.974
1 8 10 9 179.974
1 8 10 14 0.026
7 8 10 9 0.026
7 8 10 14 179.974
6 9 10 8 179.974
6 9 10 14 0.026
12 9 10 8 0.026
12 9 10 14 179.974
6 9 12 11 179.974
6 9 12 16 0.026
10 9 12 11 0.026
10 9 12 16 179.974
7 11 12 9 0.026
7 11 12 16 179.974
15 11 12 9 179.974
15 11 12 16 0.026
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