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6-Amino-5-hydroxy-6,7,8,9-tetrahydro-5H-benzocycloheptene-2-carbonitrile 1HCl salt |
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ID: B204038 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(cc2c(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
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.7955 1.5540 0.9915 0.6000 1.0812 1.6127
C 8 2.2558 2.1071 1.5748 1.0812 1.3482 1.9436
C 9 2.3726 2.3726 1.9297 1.3482 1.3482 1.9297
C 10 2.1071 2.2558 1.9436 1.3482 1.0812 1.5748
C 11 1.5540 1.7955 1.6127 1.0812 0.6000 0.9915
O 12 1.6762 2.0786 2.0463 1.5947 1.0160 1.0797
N 13 2.5674 2.7935 2.5269 1.9378 1.5948 1.9904
C 14 1.0436 0.6034 1.0408 1.5898 1.8034 1.5916
N 15 1.1613 0.7897 0.2092 0.4345 0.9559 1.2221
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.6000 0.0000
C 9 1.0812 0.6000 0.0000
C 10 1.3482 1.0812 0.6000 0.0000
C 11 1.3482 1.3482 1.0812 0.6000 0.0000
O 12 1.9377 1.9377 1.5947 1.0160 0.5999 0.0000
N 13 1.9378 1.5948 1.0161 0.6000 1.0161 1.1207
C 14 2.0307 2.6153 2.9376 2.8541 2.3985 2.6582
N 15 0.7826 1.3660 1.7335 1.7811 1.4971 1.9719
N 13 C 14 N 15
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N 13 0.0000
C 14 3.3965 0.0000
N 15 2.3721 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0100119435
C 2 0.0681172964
C 3 0.0057769582
C 4 -0.0230732617
C 5 0.0052207560
C 6 -0.0014163616
C 7 0.0261816681
C 8 0.0062482073
C 9 0.0223263570
C 10 0.1263081484
C 11 0.1913344420
O 12 -0.2167438776
N 13 -0.1298643410
C 14 0.1004028492
N 15 -0.1908307842
BOND ANGLES
7 4 5 C3 Car Car 128.572
4 5 6 Car Car Car 120.001
5 4 7 Car Car C3 128.572
4 7 8 Car C3 C3 128.573
13 10 11 N3 C3 C3 115.717
10 11 5 C3 C3 Car 128.573
10 11 12 C3 C3 O3 115.712
12 11 5 O3 C3 Car 115.715
11 5 6 C3 Car Car 111.427
5 11 12 Car C3 O3 115.715
11 10 13 C3 C3 N3 115.717
3 2 14 Car Car C1 119.737
2 14 15 Car C1 N1 30.262
14 2 3 C1 Car Car 119.737
2 3 4 Car Car Car 119.999
TORSION ANGLES
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 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 13 179.974
9 10 11 5 0.026
9 10 11 12 179.974
13 10 11 5 179.974
13 10 11 12 0.026
10 11 5 4 0.026
10 11 5 6 179.974
12 11 5 4 179.974
12 11 5 6 0.026
1 2 14 15 179.974
3 2 14 15 0.026
6 1 2 14 179.974
6 1 2 3 0.026
14 2 3 4 179.974
1 2 3 4 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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