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6-Amino-1-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204031 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1cc(c2c(c1)C(C(CCC2)N)O)OC FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
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
O 14 1.5870 1.0387 0.5998 1.0394 1.5875 1.7998
C 15 1.6685 1.1594 1.3871 1.9859 2.3202 2.1917
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
O 14 1.1204 1.7068 2.1922 2.3469 2.1191 2.6035
C 15 2.3003 2.9003 3.3098 3.3176 2.9200 3.2374
N 13 O 14 C 15
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N 13 0.0000
O 14 2.9459 0.0000
C 15 3.8875 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0028475832
C 2 0.0365534751
C 3 0.1344639265
C 4 0.0102253828
C 5 0.0080734592
C 6 -0.0019064785
C 7 0.0292344555
C 8 0.0063521824
C 9 0.0223277095
C 10 0.1263095062
C 11 0.1914299804
O 12 -0.2167425152
N 13 -0.1298643351
O 14 -0.4717553908
C 15 0.2524510587
BOND ANGLES
14 3 4 O3 Car Car 120.068
3 4 5 Car Car Car 120.001
3 4 7 Car Car C3 111.427
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
4 3 14 Car Car O3 120.068
3 14 15 Car O3 C3 90.067
TORSION ANGLES
14 3 4 5 179.974
14 3 4 7 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 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
4 3 14 15 179.974
2 3 14 15 0.026
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 14 179.974
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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