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2-Hydroxy desipramine HCl |
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ID: B187318 CAS:59259-75-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(c2c(cc(cc2)O)CCc2c1cccc2)CCCNC.Cl FORMULA: C18H23ClN2O
MASS: 318.8410
EXACT MASS: 318.1498910
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.8368 0.0000
C 3 0.8336 1.5005 0.0000
C 4 1.5013 0.8276 1.8677 0.0000
C 5 1.3752 0.8322 2.1841 1.4387 0.0000
C 6 1.4964 1.8652 0.8250 1.8666 2.6708 0.0000
C 7 2.2362 1.4357 2.6902 0.8284 1.6628 2.6689
C 8 1.8788 1.5001 1.8748 0.8330 2.2371 1.5058
C 9 1.8750 1.8672 1.5023 1.4954 2.6929 0.8408
C 10 0.8189 1.4054 1.4012 2.2026 1.4964 2.1965
C 11 2.4872 1.6568 3.1212 1.4318 1.4405 3.2786
C 12 2.1524 1.4371 2.9186 1.6610 0.8280 3.2830
N 13 2.8580 3.5835 2.9202 4.3487 3.6020 3.6777
Cl 14 3.2374 3.3252 3.9385 4.0873 2.6784 4.7145
C 15 1.4305 2.1758 1.6049 2.9238 2.3223 2.4187
O 16 3.3149 2.4852 3.9428 2.1889 2.1966 4.0550
C 17 1.3786 2.1898 0.8326 2.6761 2.7256 1.4316
C 18 2.1824 2.8384 2.4278 3.6332 2.7898 3.2392
C 19 2.2289 2.6834 1.4321 2.6619 3.4778 0.8233
C 20 3.5974 4.2687 3.7292 5.0623 4.1733 4.4984
C 21 2.1495 2.9168 1.4333 3.2793 3.5188 1.6487
C 22 2.4815 3.1166 1.6538 3.2735 3.8368 1.4250
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.3659 0.0000
C 9 2.1731 0.8311 0.0000
C 10 2.8297 2.6834 2.6799 0.0000
C 11 0.8254 2.1416 2.9071 2.8773 0.0000
C 12 1.4429 2.4870 3.1222 2.3201 0.8390 0.0000
N 13 5.0151 4.6862 4.4224 2.1875 5.0313 4.3808
Cl 14 4.3042 4.8252 5.0731 2.5392 3.8327 2.9937
C 15 3.6115 3.2733 3.0833 0.8288 3.7032 3.1421
O 16 1.4318 2.7952 3.6045 3.6728 0.8284 1.4429
C 17 3.4874 2.7001 2.2376 1.5000 3.8456 3.5250
C 18 4.2548 4.0553 3.9031 1.4336 4.2255 3.5588
C 19 3.4407 2.1757 1.3678 2.8220 4.0863 4.1058
C 20 5.6813 5.4554 5.2304 2.8642 5.6138 4.9027
C 21 4.1071 3.1221 2.4823 2.3196 4.5529 4.3007
C 22 4.0873 2.9096 2.1424 2.8713 4.6568 4.5516
N 13 Cl 14 C 15 O 16 C 17 C 18
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N 13 0.0000
Cl 14 2.9500 0.0000
C 15 1.4275 2.7461 0.0000
O 16 5.7973 4.3086 4.5014 0.0000
C 17 2.2798 3.9157 1.2296 4.6738 0.0000
C 18 0.8262 2.3510 0.8230 4.9813 1.9768 0.0000
C 19 3.9056 5.3608 2.8426 4.8483 1.6542 3.6245
C 20 0.8270 2.9529 2.1824 6.3419 3.1066 1.4305
C 21 2.6300 4.6729 1.9321 5.3757 0.8233 2.5580
C 22 3.4580 5.3437 2.6506 5.4526 1.4316 3.3421
C 19 C 20 C 21 C 22
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C 19 0.0000
C 20 4.7309 0.0000
C 21 1.4316 3.4333 0.0000
C 22 0.8233 4.2625 0.8292 0.0000
ATOMIC CHARGES
N 1 -0.2873230470
C 2 0.0477149422
C 3 0.0475124323
C 4 -0.0050478941
C 5 0.0177878327
C 6 -0.0082242621
C 7 0.0390038465
C 8 0.0324370236
C 9 0.0323340952
C 10 0.0970017370
C 11 0.1955136950
C 12 0.0432850666
N 13 -0.2164730083
Cl 14 0.0000000000
C 15 0.0405842465
O 16 -0.2865797578
C 17 0.0145067149
C 18 0.0905230362
C 19 -0.0030278460
C 20 0.1074527754
C 21 0.0012580783
C 22 -0.0002397072
BOND ANGLES
11 7 4 Car Car Car 119.940
7 4 2 Car Car Car 120.211
9 8 4 C3 C3 Car 127.951
8 4 2 C3 Car Car 129.187
19 22 21 Car Car Car 120.069
22 21 17 Car Car Car 120.069
4 8 9 Car C3 C3 127.951
8 9 6 C3 C3 Car 128.477
21 22 19 Car Car Car 120.069
22 19 6 Car Car Car 119.863
4 7 11 Car Car Car 119.940
7 11 12 Car Car Car 120.210
TORSION ANGLES
4 2 1 3 0.026
4 2 1 10 179.974
5 2 1 3 179.974
5 2 1 10 0.026
6 3 1 2 0.026
6 3 1 10 179.974
17 3 1 2 179.974
17 3 1 10 0.026
7 4 2 1 179.974
7 4 2 5 0.026
8 4 2 1 0.026
8 4 2 5 179.974
12 5 2 1 179.974
12 5 2 4 0.026
9 6 3 1 0.026
9 6 3 17 179.974
19 6 3 1 179.974
19 6 3 17 0.026
11 7 4 2 0.026
11 7 4 8 179.974
9 8 4 2 0.026
9 8 4 7 179.974
8 9 6 3 0.026
8 9 6 19 179.974
15 10 1 2 179.974
15 10 1 3 0.026
16 11 12 5 179.974
7 11 12 5 0.026
11 12 5 2 0.026
20 13 18 15 179.974
18 15 10 1 179.974
21 17 3 1 179.974
21 17 3 6 0.026
13 18 15 10 179.974
22 19 6 3 0.026
22 19 6 9 179.974
22 21 17 3 0.026
19 22 21 17 0.026
4 8 9 6 0.026
21 22 19 6 0.026
4 7 11 12 0.026
4 7 11 16 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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