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6-Amino-2-methoxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204035 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(cc2c(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 1.2001 1.0393 0.6001 0.0000
C 5 1.0393 1.2001 1.0393 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0393 0.6001 0.0000
C 7 1.7956 1.5541 0.9916 0.6000 1.0812 1.6128
C 8 2.2557 2.1071 1.5748 1.0811 1.3481 1.9435
C 9 2.3726 2.3726 1.9297 1.3481 1.3481 1.9297
C 10 2.1071 2.2558 1.9436 1.3482 1.0811 1.5748
C 11 1.5541 1.7956 1.6128 1.0812 0.6000 0.9916
O 12 1.6763 2.0787 2.0464 1.5948 1.0161 1.0797
N 13 2.5674 2.7935 2.5269 1.9377 1.5947 1.9904
O 14 1.0424 0.6015 1.0387 1.5878 1.8016 1.5901
C 15 1.9866 1.7950 2.2887 2.8248 2.9503 2.5860
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 1.0811 0.5999 0.0000
C 10 1.3482 1.0811 0.6000 0.0000
C 11 1.3482 1.3481 1.0811 0.5999 0.0000
O 12 1.9378 1.9377 1.5948 1.0161 0.6001 0.0000
N 13 1.9377 1.5947 1.0161 0.6000 1.0160 1.1207
O 14 2.0287 2.6132 2.9355 2.8521 2.3967 2.6566
C 15 3.2783 3.8629 4.1667 4.0284 3.5179 3.6544
N 13 O 14 C 15
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N 13 0.0000
O 14 3.3945 0.0000
C 15 4.5334 1.2500 0.0000
ATOMIC CHARGES
C 1 0.0366357346
C 2 0.1384016712
C 3 0.0324040270
C 4 -0.0207308533
C 5 0.0053781307
C 6 0.0010074728
C 7 0.0262628970
C 8 0.0062492778
C 9 0.0223263614
C 10 0.1263081574
C 11 0.1913364647
O 12 -0.2167438686
N 13 -0.1298643410
O 14 -0.4714375091
C 15 0.2524663772
BOND ANGLES
7 4 5 C3 Car Car 128.572
4 5 6 Car Car Car 119.996
5 4 7 Car Car C3 128.572
4 7 8 Car C3 C3 128.562
13 10 11 N3 C3 C3 115.715
10 11 5 C3 C3 Car 128.571
10 11 12 C3 C3 O3 115.722
12 11 5 O3 C3 Car 115.707
11 5 6 C3 Car Car 111.432
5 11 12 Car C3 O3 115.707
11 10 13 C3 C3 N3 115.715
3 2 14 Car Car O3 119.653
2 14 15 Car O3 C3 149.654
14 2 3 O3 Car Car 119.653
2 3 4 Car Car Car 120.003
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 0.026
3 2 14 15 179.974
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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