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Ethanol, 2-[(2-nitrophenyl)amino]- |
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ID: API-13925 CAS:4926-55-0 Supplier:APIchem SMILES:OCCNc1c([N+](=O)[O-])cccc1 ChemMol.com FORMULA: C8H10N2O3
MASS: 182.1766
EXACT MASS: 182.0691422
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
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O 1 0.0000
O 2 5.5677 0.0000
O 3 4.0000 1.7320 0.0000
N 4 2.6457 3.0000 1.7321 0.0000
N 5 4.5826 1.0000 1.0000 2.0000 0.0000
C 6 3.4641 2.6458 2.0000 1.0000 1.7321 0.0000
C 7 1.7320 4.0000 2.6458 1.0000 3.0000 1.7320
C 8 4.3589 1.7320 1.7320 1.7321 1.0000 1.0001
C 9 3.6055 3.4641 3.0000 1.7320 2.6458 1.0000
C 10 1.0000 4.5826 3.0000 1.7320 3.6056 2.6457
C 11 5.1962 2.0000 2.6457 2.6458 1.7320 1.7321
C 12 4.5826 3.6055 3.6056 2.6457 3.0000 1.7320
C 13 5.2915 3.0000 3.4641 3.0000 2.6458 2.0000
H 14 2.1828 3.9400 2.8114 1.0813 2.9562 1.4156
H 15 1.4155 4.5875 3.2657 1.5968 3.5889 2.1829
H 16 2.8292 2.7430 1.2347 0.6201 1.7732 1.4158
H 17 3.2069 4.0130 3.3533 1.8396 3.1408 1.4157
H 18 1.0813 4.8384 3.1671 2.1828 3.8981 3.1512
H 19 1.5968 4.0630 2.4267 1.4155 3.1102 2.4059
H 20 5.7415 1.7732 2.8292 3.1408 1.8397 2.2901
H 21 4.8212 4.2100 4.2100 3.1407 3.6200 2.2900
H 22 5.8808 3.3533 4.0131 3.6200 3.1408 2.6200
H 23 0.6200 5.9770 4.3433 3.1407 5.0104 4.0130
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 2.0000 1.7321 0.0000
C 10 1.0000 3.4641 3.0000 0.0000
C 11 3.4641 1.0000 2.0000 4.3589 0.0000
C 12 3.0000 2.0000 1.0000 4.0000 1.7321 0.0000
C 13 3.6055 1.7321 1.7320 4.5826 1.0001 1.0000
H 14 0.6200 2.4060 1.4332 1.5967 3.1022 2.4267
H 15 0.6200 3.1513 2.1944 1.0812 3.8918 3.1671
H 16 1.4158 1.8397 2.2901 1.8397 2.8292 3.1408
H 17 1.7732 2.2901 0.6200 2.7431 2.6200 1.4158
H 18 1.5967 3.8917 3.5889 0.6200 4.8281 4.5875
H 19 1.0812 3.1021 2.9561 0.6200 4.0506 3.9399
H 20 4.0130 1.4158 2.6200 4.8708 0.6200 2.2901
H 21 3.3533 2.6200 1.4158 4.3433 2.2901 0.6200
H 22 4.2100 2.2901 2.2901 5.1927 1.4158 1.4158
H 23 2.2901 4.8708 4.2100 1.4158 5.7415 5.1927
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.1102 0.0000
H 15 3.8982 0.7971 0.0000
H 16 3.3533 1.6621 2.0355 0.0000
H 17 2.2900 1.1540 1.7992 2.4522 0.0000
H 18 5.1245 2.2064 1.6888 2.1355 3.3572 0.0000
H 19 4.3997 1.6888 1.4515 1.3414 2.8258 0.7971
H 20 1.4158 3.6871 4.4691 3.2380 3.2400 5.3074
H 21 1.4157 2.7467 3.4185 3.6739 1.6200 4.9496
H 22 0.6200 3.6980 4.4781 3.9665 2.8059 5.7400
H 23 5.8808 2.7806 2.0284 3.2380 3.8242 1.2046
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 4.5177 0.0000
H 21 4.3562 2.8059 0.0000
H 22 5.0188 1.6200 1.6199 0.0000
H 23 1.9203 6.2700 5.4400 6.4759 0.0000
ATOMIC CHARGES
O 1 -0.3934698041
O 2 -0.5759892222
O 3 0.0415037939
N 4 -0.3364355539
N 5 0.0815194680
C 6 0.1053833116
C 7 0.0324866805
C 8 0.2936943077
C 9 -0.0342171904
C 10 0.0596220201
C 11 0.0175088421
C 12 -0.0595945211
C 13 -0.0552281889
H 14 0.0483612881
H 15 0.0483612881
H 16 0.1463366654
H 17 0.0638119111
H 18 0.0572554529
H 19 0.0572554529
H 20 0.0685818720
H 21 0.0618204175
H 22 0.0619686737
H 23 0.2094630350
BOND ANGLES
23 1 10 HO O3 C3 120.001
1 10 18 O3 C3 HC 80.004
1 10 19 O3 C3 HC 160.002
10 1 23 C3 O3 HO 120.001
7 4 6 C3 Npl Car 120.001
4 6 8 Npl Car Car 119.998
4 6 9 Npl Car Car 120.001
16 4 6 HC Npl Car 119.997
4 6 8 Npl Car Car 119.998
4 6 9 Npl Car Car 120.001
6 4 7 Car Npl C3 120.001
4 7 10 Npl C3 C3 120.001
4 7 14 Npl C3 HC 80.004
4 7 15 Npl C3 HC 160.002
16 4 7 HC Npl C3 120.002
4 7 10 Npl C3 C3 120.001
4 7 14 Npl C3 HC 80.004
4 7 15 Npl C3 HC 160.002
6 4 16 Car Npl HC 119.997
7 4 16 C3 Npl HC 120.002
9 6 8 Car Car Car 120.001
6 8 11 Car Car Car 119.998
8 6 9 Car Car Car 120.001
6 9 12 Car Car Car 120.001
6 9 17 Car Car HC 119.998
14 7 10 HC C3 C3 159.996
7 10 18 C3 C3 HC 159.996
7 10 19 C3 C3 HC 79.997
15 7 10 HC C3 C3 79.997
7 10 18 C3 C3 HC 159.996
7 10 19 C3 C3 HC 79.997
10 7 14 C3 C3 HC 159.996
15 7 14 HC C3 HC 79.999
10 7 15 C3 C3 HC 79.997
14 7 15 HC C3 HC 79.999
17 9 12 HC Car Car 120.002
9 12 13 Car Car Car 120.001
9 12 21 Car Car HC 120.002
12 9 17 Car Car HC 120.002
19 10 18 HC C3 HC 79.999
18 10 19 HC C3 HC 79.999
20 11 13 HC Car Car 120.000
11 13 22 Car Car HC 119.998
13 11 20 Car Car HC 120.000
21 12 13 HC Car Car 119.998
12 13 22 Car Car HC 120.001
13 12 21 Car Car HC 119.998
TORSION ANGLES
23 1 10 7 179.974
23 1 10 18 0.026
23 1 10 19 0.026
7 4 6 8 179.974
7 4 6 9 0.026
16 4 6 8 0.026
16 4 6 9 179.974
6 4 7 10 179.974
6 4 7 14 0.026
6 4 7 15 0.026
16 4 7 10 0.026
16 4 7 14 179.974
16 4 7 15 179.974
2 5 8 6 179.974
2 5 8 11 0.026
3 5 8 6 0.026
3 5 8 11 179.974
4 6 8 5 0.026
4 6 8 11 179.974
9 6 8 5 179.974
9 6 8 11 0.026
4 6 9 12 179.974
4 6 9 17 0.026
8 6 9 12 0.026
8 6 9 17 179.974
4 7 10 1 179.974
4 7 10 18 0.026
4 7 10 19 0.026
14 7 10 1 0.026
14 7 10 18 179.974
14 7 10 19 179.974
15 7 10 1 0.026
15 7 10 18 179.974
15 7 10 19 179.974
5 8 11 13 179.974
5 8 11 20 0.026
6 8 11 13 0.026
6 8 11 20 179.974
6 9 12 13 0.026
6 9 12 21 179.974
17 9 12 13 179.974
17 9 12 21 0.026
8 11 13 12 0.026
8 11 13 22 179.974
20 11 13 12 179.974
20 11 13 22 0.026
9 12 13 11 0.026
9 12 13 22 179.974
21 12 13 11 179.974
21 12 13 22 0.026
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