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1-[2-(4-Chloromethyl-phenoxy)-ethyl]azepane |
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ID: B187303 CAS:212771-30-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(CCOc2ccc(cc2)CCl)CCCCCC1 FORMULA: C15H22ClNO
MASS: 267.7943
EXACT MASS: 267.1389920
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 2.6000 0.0000
C 3 3.9707 1.5008 0.0000
C 4 2.7049 0.7500 1.3000 0.0000
C 5 3.2720 0.7504 1.2993 1.2993 0.0000
C 6 3.4378 1.2993 0.7504 0.7504 1.5000 0.0000
C 7 3.9000 1.3000 0.7500 1.5008 0.7504 1.2993
O 8 1.9865 0.7504 2.2512 1.2993 1.3000 1.9849
Cl 9 4.9196 2.7052 1.2993 2.2512 2.5986 1.5008
C 10 0.7504 1.9849 3.4378 2.2492 2.6000 2.9996
C 11 1.3000 1.3000 2.7060 1.5008 1.9857 2.2512
C 12 0.7467 2.5917 3.7833 2.4833 3.3263 3.1567
C 13 0.7468 3.2669 4.6819 3.4339 3.8958 4.1731
C 14 4.6860 2.2512 0.7504 1.9857 1.9849 1.3000
C 15 1.3406 3.9385 5.3040 4.0256 4.5965 4.7450
C 16 1.3513 3.2542 4.3185 3.0336 4.0008 3.6375
C 17 1.6790 4.2056 5.4596 4.1601 4.9120 4.8338
C 18 1.6780 3.9344 5.0573 3.7655 4.6719 4.3849
C 7 O 8 Cl 9 C 10 C 11 C 12
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C 7 0.0000
O 8 1.9857 0.0000
Cl 9 1.9845 3.4384 0.0000
C 10 3.2711 1.3000 4.5004 0.0000
C 11 2.6000 0.7504 3.7521 0.7483 0.0000
C 12 3.8553 2.1466 4.5759 1.2337 1.3965 0.0000
C 13 4.5609 2.5958 5.6604 1.2958 1.9808 1.3487
C 14 1.2993 3.0017 0.7500 4.1770 3.4392 4.4498
C 15 5.2382 3.3000 6.2060 2.0076 2.6390 1.6740
C 16 4.4762 2.8723 4.9667 1.9645 2.1269 0.7495
C 17 5.4944 3.6492 6.2340 2.4242 2.9267 1.6788
C 18 5.1842 3.4814 5.7185 2.4042 2.7318 1.3463
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 5.4068 0.0000
C 15 0.7475 6.0111 0.0000
C 16 1.6913 4.9364 1.6839 0.0000
C 17 1.3538 6.1284 0.7499 1.3530 0.0000
C 18 1.6846 5.6845 1.3448 0.7523 0.7455 0.0000
ATOMIC CHARGES
N 1 -0.2695755313
C 2 0.1386002841
C 3 -0.0057262143
C 4 0.0366144546
C 5 0.0366144546
C 6 0.0000754594
C 7 0.0000754594
O 8 -0.4739582974
Cl 9 -0.1085310307
C 10 0.1200332548
C 11 0.2226466106
C 12 0.0722023041
C 13 0.0722023041
C 14 0.1211201320
C 15 0.0173289595
C 16 0.0173289595
C 17 0.0014742185
C 18 0.0014742185
BOND ANGLES
3 6 4 Car Car Car 120.037
6 4 2 Car Car Car 119.982
18 17 15 C3 C3 C3 128.121
17 15 13 C3 C3 C3 129.396
15 17 18 C3 C3 C3 128.121
17 18 16 C3 C3 C3 129.201
4 6 3 Car Car Car 120.037
6 3 7 Car Car Car 119.982
TORSION ANGLES
4 2 8 11 0.026
5 2 8 11 179.974
14 3 7 5 179.974
6 3 7 5 0.026
6 4 2 8 179.974
6 4 2 5 0.026
7 5 2 8 179.974
7 5 2 4 0.026
3 6 4 2 0.026
3 7 5 2 0.026
2 8 11 10 179.974
11 10 1 12 0.026
11 10 1 13 179.974
8 11 10 1 179.974
16 12 1 10 179.974
16 12 1 13 0.026
15 13 1 10 179.974
15 13 1 12 0.026
9 14 3 7 179.974
9 14 3 6 0.026
17 15 13 1 0.026
18 16 12 1 0.026
18 17 15 13 0.026
17 18 16 12 0.026
15 17 18 16 0.026
4 6 3 7 0.026
4 6 3 14 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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