|
6-Amino-3-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
|
|
|
ID: B204054 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(CCC2)N)O)[N+](=O)[O-] FORMULA: C11H14N2O3
MASS: 222.2405
EXACT MASS: 222.1004423
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
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 2.2743 2.4745 2.2383 1.7165 1.4127 1.7632
O 13 1.4848 1.8412 1.8124 1.4124 0.8998 0.9563
N 14 0.5327 0.9217 1.4074 1.5958 1.4074 0.9216
O 15 0.9215 1.4070 1.8420 1.9174 1.5956 1.0641
O 16 0.9213 1.0640 1.5955 1.9173 1.8419 1.4068
C 7 C 8 C 9 C 10 C 11 N 12
------------------------------------------------------------------
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 1.7166 1.4127 0.9001 0.5316 0.9001 0.0000
O 13 1.7163 1.7163 1.4124 0.8999 0.5312 0.9926
N 14 2.1228 2.5267 2.6012 2.3162 1.7986 2.6717
O 15 2.4471 2.7822 2.7593 2.3883 1.8569 2.6524
O 16 2.4170 2.8739 3.0180 2.7837 2.2815 3.1698
O 13 N 14 O 15 O 16
--------------------------------------------
O 13 0.0000
N 14 1.7775 0.0000
O 15 1.6800 0.5312 0.0000
O 16 2.3013 0.5312 0.9201 0.0000
ATOMIC CHARGES
C 1 0.2897997526
C 2 0.0749274712
C 3 0.0018057908
C 4 -0.0233423972
C 5 0.0112839291
C 6 0.0731701734
C 7 0.0261664893
C 8 0.0062479750
C 9 0.0223263679
C 10 0.1263109038
C 11 0.1915316242
N 12 -0.1298643291
O 13 -0.2167411017
N 14 0.0809038684
O 15 0.0414809258
O 16 -0.5760074435
BOND ANGLES
7 4 5 C3 Car Car 128.576
4 5 6 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 115.709
10 11 5 C3 C3 Car 128.565
10 11 13 C3 C3 O3 115.716
13 11 5 O3 C3 Car 115.719
11 5 6 C3 Car Car 111.420
11 10 12 C3 C3 N3 115.709
2 1 14 Car Car Ntr 120.016
1 14 15 Car Ntr O2 120.016
1 14 16 Car Ntr O- 119.973
5 11 13 Car C3 O3 115.719
14 1 2 Ntr Car Car 120.016
1 2 3 Car Car Car 119.995
16 14 15 O- Ntr O2 120.011
15 14 16 O2 Ntr O- 120.011
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
11 5 6 1 179.974
5 6 1 14 179.974
5 6 1 2 0.026
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
6 1 14 15 0.026
6 1 14 16 179.974
2 1 14 15 179.974
2 1 14 16 0.026
6 1 2 3 0.026
14 1 2 3 179.974
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
|