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6-Amino-4-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204044 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1ccc2c(c1[N+](=O)[O-])C(C(CCC2)N)O FORMULA: C11H14N2O3
MASS: 222.2405
EXACT MASS: 222.1004423
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.5315 0.0000
C 3 0.9205 0.5315 0.0000
C 4 1.0630 0.9206 0.5315 0.0000
C 5 0.9206 1.0630 0.9205 0.5315 0.0000
C 6 0.5315 0.9206 1.0630 0.9206 0.5315 0.0000
C 7 1.5905 1.3766 0.8783 0.5315 0.9577 1.4286
C 8 1.9982 1.8665 1.3950 0.9577 1.1942 1.7217
C 9 2.1018 2.1018 1.7093 1.1943 1.1942 1.7093
C 10 1.8665 1.9982 1.7216 1.1942 0.9577 1.3950
C 11 1.3766 1.5905 1.4286 0.9577 0.5315 0.8783
N 12 2.2742 2.4745 2.2383 1.7165 1.4126 1.7631
O 13 1.7868 2.0776 1.9564 1.4883 1.0444 1.2568
N 14 0.9179 1.4035 1.5918 1.4040 0.9187 0.5288
O 15 1.0609 1.4037 1.4035 1.0605 0.5290 0.5294
O 16 0.5290 1.0605 1.4040 1.4047 1.0622 0.5307
C 7 C 8 C 9 C 10 C 11 N 12
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C 7 0.0000
C 8 0.5315 0.0000
C 9 0.9578 0.5315 0.0000
C 10 1.1943 0.9577 0.5314 0.0000
C 11 1.1943 1.1943 0.9577 0.5315 0.0000
N 12 1.7165 1.4127 0.9001 0.5315 0.9000 0.0000
O 13 1.6758 1.5569 1.1625 0.6313 0.5315 0.6061
N 14 1.8750 2.0772 1.9407 1.5112 0.9915 1.7341
O 15 1.4529 1.5798 1.4105 0.9866 0.4610 1.2699
O 16 1.9297 2.2500 2.2317 1.8815 1.3511 2.1884
O 13 N 14 O 15 O 16
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O 13 0.0000
N 14 1.1423 0.0000
O 15 0.7310 0.5313 0.0000
O 16 1.6237 0.5312 0.9201 0.0000
ATOMIC CHARGES
C 1 0.0749888181
C 2 0.0059643567
C 3 -0.0041004503
C 4 -0.0178356473
C 5 0.0745501102
C 6 0.2880554032
C 7 0.0263636272
C 8 0.0062506198
C 9 0.0223293053
C 10 0.1265208999
C 11 0.1971909105
N 12 -0.1298613920
O 13 -0.2165260755
N 14 0.0806528846
O 15 0.0414715466
O 16 -0.5760149170
BOND ANGLES
7 4 5 C3 Car Car 128.576
4 5 6 Car Car Car 120.004
14 6 1 Ntr Car Car 119.918
6 1 2 Car Car Car 120.004
5 4 7 Car Car C3 128.576
4 7 8 Car C3 C3 128.565
12 10 11 N3 C3 C3 115.701
10 11 5 C3 C3 Car 128.565
10 11 13 C3 C3 O3 72.865
13 11 5 O3 C3 Car 158.571
11 5 6 C3 Car Car 111.420
11 10 12 C3 C3 N3 115.701
1 6 14 Car Car Ntr 119.918
6 14 15 Car Ntr O2 59.917
6 14 16 Car Ntr O- 60.085
5 11 13 Car C3 O3 158.571
16 14 15 O- Ntr O2 120.002
15 14 16 O2 Ntr O- 120.002
TORSION ANGLES
7 4 5 6 179.974
7 4 5 11 0.026
3 4 5 6 0.026
3 4 5 11 179.974
4 5 6 1 0.026
4 5 6 14 179.974
11 5 6 1 179.974
11 5 6 14 0.026
5 6 1 2 0.026
14 6 1 2 179.974
5 4 7 8 0.026
3 4 7 8 179.974
4 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 12 179.974
9 10 11 5 0.026
9 10 11 13 179.974
12 10 11 5 179.974
12 10 11 13 0.026
10 11 5 4 0.026
10 11 5 6 179.974
13 11 5 4 179.974
13 11 5 6 0.026
5 6 14 15 0.026
5 6 14 16 179.974
1 6 14 15 179.974
1 6 14 16 0.026
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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