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4-Hydrazinobenzoic acid |
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ID: API-41505 CAS:619-67-0 Supplier:APIchem SMILES:OC(=O)c1ccc(NN)cc1 ChemMol.com FORMULA: C7H8N2O2
MASS: 152.1506
EXACT MASS: 152.0585775
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 4.5826 4.5826 0.0000
N 4 5.2915 5.0000 1.0000 0.0000
C 5 3.6055 3.6055 1.0000 1.7320 0.0000
C 6 1.7320 1.7320 3.0000 3.6055 2.0000 0.0000
C 7 3.4641 3.0000 1.7320 2.0000 1.0000 1.7320
C 8 3.0000 3.4641 1.7320 2.6457 1.0000 1.7320
C 9 2.6457 2.0000 2.6457 3.0000 1.7320 1.0000
C 10 2.0000 2.6457 2.6457 3.4641 1.7320 1.0000
C 11 1.0000 1.0000 4.0000 4.5826 3.0000 1.0000
H 12 4.0130 3.3533 1.8397 1.7733 1.4158 2.2901
H 13 3.3533 4.0130 1.8396 2.8291 1.4157 2.2900
H 14 2.8292 1.7733 3.1408 3.3533 2.2901 1.4158
H 15 1.7732 2.8291 3.1407 4.0130 2.2900 1.4157
H 16 4.8212 5.0104 0.6200 1.4157 1.4158 3.3533
H 17 5.8808 5.6200 1.4158 0.6200 2.2901 4.2100
H 18 5.2100 4.7206 1.4158 0.6201 1.8397 3.4849
H 19 0.6200 1.8396 5.1927 5.8808 4.2100 2.2901
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0000 1.7320 0.0000
C 11 2.6457 2.6457 1.7320 1.7320 0.0000
H 12 0.6201 2.2901 1.4158 2.6200 3.1408 0.0000
H 13 2.2900 0.6200 2.6199 1.4158 3.1407 2.8059
H 14 1.4158 2.6200 0.6201 2.2901 1.8397 1.6200
H 15 2.6199 1.4158 2.2900 0.6200 1.8396 3.2400
H 16 2.2900 1.8397 3.1407 2.8292 4.3433 2.4522
H 17 2.6200 3.1407 3.6200 4.0130 5.1927 2.3716
H 18 1.7733 2.8292 2.7431 3.5192 4.4187 1.3800
H 19 4.0130 3.6200 3.1407 2.6200 1.4158 4.5380
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6200 2.8059 0.0000
H 16 1.7320 3.6739 3.2380 0.0000
H 17 3.2379 3.9665 4.5379 1.6199 0.0000
H 18 3.1269 3.0000 4.1077 1.9436 1.0739 0.0000
H 19 3.9665 3.2380 2.3716 5.4400 6.4759 5.7745
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.4771244630
O 2 -0.2451308198
N 3 -0.2829597831
N 4 -0.2565148832
C 5 0.0410202340
C 6 0.0589474706
C 7 -0.0388774868
C 8 -0.0388774868
C 9 -0.0459933464
C 10 -0.0459933464
C 11 0.3368032155
H 12 0.0636547936
H 13 0.0636547936
H 14 0.0626215590
H 15 0.0626215590
H 16 0.1659708739
H 17 0.1403844825
H 18 0.1403844825
H 19 0.2954081512
BOND ANGLES
19 1 11 HO O3 C2 120.001
11 1 19 C2 O3 HO 120.001
5 3 4 Car Npl N3 120.001
3 4 17 Npl N3 HC 120.001
3 4 18 Npl N3 HC 120.002
16 3 4 HC Npl N3 119.998
3 4 17 Npl N3 HC 120.001
3 4 18 Npl N3 HC 120.002
4 3 5 N3 Npl Car 120.001
3 5 7 Npl Car Car 120.001
3 5 8 Npl Car Car 120.001
16 3 5 HC Npl Car 120.002
3 5 7 Npl Car Car 120.001
3 5 8 Npl Car Car 120.001
4 3 16 N3 Npl HC 119.998
5 3 16 Car Npl HC 120.002
18 4 17 HC N3 HC 119.997
17 4 18 HC N3 HC 119.997
8 5 7 Car Car Car 119.999
5 7 9 Car Car Car 120.001
5 7 12 Car Car HC 120.002
7 5 8 Car Car Car 119.999
5 8 10 Car Car Car 120.001
5 8 13 Car Car HC 119.998
10 6 9 Car Car Car 119.999
6 9 14 Car Car HC 120.002
11 6 9 C2 Car Car 120.001
6 9 14 Car Car HC 120.002
9 6 10 Car Car Car 119.999
6 10 15 Car Car HC 119.998
11 6 10 C2 Car Car 120.001
6 10 15 Car Car HC 119.998
9 6 11 Car Car C2 120.001
10 6 11 Car Car C2 120.001
12 7 9 HC Car Car 119.997
7 9 14 Car Car HC 119.997
9 7 12 Car Car HC 119.997
13 8 10 HC Car Car 120.002
8 10 15 Car Car HC 120.002
10 8 13 Car Car HC 120.002
TORSION ANGLES
19 1 11 2 0.026
19 1 11 6 179.974
5 3 4 17 179.974
5 3 4 18 0.026
16 3 4 17 0.026
16 3 4 18 179.974
4 3 5 7 0.026
4 3 5 8 179.974
16 3 5 7 179.974
16 3 5 8 0.026
3 5 7 9 179.974
3 5 7 12 0.026
8 5 7 9 0.026
8 5 7 12 179.974
3 5 8 10 179.974
3 5 8 13 0.026
7 5 8 10 0.026
7 5 8 13 179.974
10 6 9 7 0.026
10 6 9 14 179.974
11 6 9 7 179.974
11 6 9 14 0.026
9 6 10 8 0.026
9 6 10 15 179.974
11 6 10 8 179.974
11 6 10 15 0.026
9 6 11 1 179.974
9 6 11 2 0.026
10 6 11 1 0.026
10 6 11 2 179.974
5 7 9 6 0.026
5 7 9 14 179.974
12 7 9 6 179.974
12 7 9 14 0.026
5 8 10 6 0.026
5 8 10 15 179.974
13 8 10 6 179.974
13 8 10 15 0.026
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