|
8-Amino-9-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt |
|
|
|
ID: B204056 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(CCC2)N)O)C#N FORMULA: C12H14N2O
MASS: 202.2524
EXACT MASS: 202.1106131
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
C 14 0.5323 0.9213 1.4070 1.5954 1.4070 0.9213
N 15 1.0273 1.2731 1.8002 2.0725 1.9312 1.4525
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
C 14 2.1224 2.5263 2.6009 2.3159 1.7983 2.6714
N 15 2.5876 3.0206 3.1227 2.8470 2.3292 3.1985
O 13 C 14 N 15
---------------------------------
O 13 0.0000
C 14 1.7773 0.0000
N 15 2.2857 0.5312 0.0000
ATOMIC CHARGES
C 1 0.0681927207
C 2 0.0099357218
C 3 -0.0038117528
C 4 -0.0237015306
C 5 0.0058494809
C 6 0.0081721266
C 7 0.0261617937
C 8 0.0062479557
C 9 0.0223263571
C 10 0.1263084087
C 11 0.1913536186
N 12 -0.1298643399
O 13 -0.2167436154
C 14 0.1004038353
N 15 -0.1908307803
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 C1 120.004
1 14 15 Car C1 N1 149.996
5 11 13 Car C3 O3 115.719
14 1 2 C1 Car Car 120.004
1 2 3 Car Car Car 119.995
TORSION ANGLES
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
3 4 5 6 0.026
3 4 5 11 179.974
7 4 5 6 179.974
7 4 5 11 0.026
4 5 6 1 0.026
11 5 6 1 179.974
5 6 1 14 179.974
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
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 15 179.974
2 1 14 15 0.026
6 1 2 3 0.026
14 1 2 3 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
|