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2-[1-(2-methoxybenzyl)-2-piperazinyl]ethanol dihydrochloride |
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ID: BBC/490 Supplier:Aronis SMILES:C1CN(C(CN1)CCO)Cc1ccccc1OC.Cl.Cl FORMULA: C14H24Cl2N2O2
MASS: 323.2586
EXACT MASS: 322.1214834
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8250 0.0000
N 3 1.4241 0.8208 0.0000
C 4 1.6457 1.4240 0.8208 0.0000
C 5 1.4240 1.6457 1.4241 0.8250 0.0000
N 6 0.8250 1.4314 1.6500 1.4314 0.8250 0.0000
C 7 2.1780 1.4241 0.8250 1.4241 2.1780 2.4750
C 8 2.4708 1.6458 1.4290 2.1780 2.8530 2.9746
C 9 2.1750 1.4221 1.6466 2.4674 2.9659 2.8534
C 10 2.8502 2.1762 2.4709 3.2916 3.7713 3.5909
C 11 3.5888 2.8511 2.9707 3.7722 4.3566 4.2825
C 12 3.7714 2.9653 2.8509 3.5839 4.2749 4.3592
C 13 3.2897 2.4647 2.1760 2.8462 3.5845 3.7741
C 14 2.4707 2.1775 1.4259 0.8250 1.4295 2.1847
C 15 2.9704 2.4697 1.6489 1.4289 2.1831 2.8603
O 16 3.7764 3.2947 2.4739 2.1827 2.8584 3.5982
O 17 3.7683 2.9625 2.4663 2.9604 3.7666 4.1163
C 18 4.5814 3.7688 3.2912 3.7660 4.5790 4.9412
Cl 19 3.1764 3.3748 2.9242 2.1056 1.7704 2.4426
Cl 20 3.1207 3.0301 2.3671 1.6070 1.7718 2.5943
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.8250 0.0000
C 9 1.4276 0.8260 0.0000
C 10 2.1800 1.4271 0.8242 0.0000
C 11 2.4717 1.6467 1.4291 0.8259 0.0000
C 12 2.1752 1.4219 1.6500 1.4319 0.8293 0.0000
C 13 1.4222 0.8189 1.4283 1.6505 1.4305 0.8229
C 14 1.6448 2.4698 2.9677 3.7727 4.1164 3.7672
C 15 1.4247 2.1776 2.8523 3.5889 3.7722 3.2859
O 16 2.1792 2.8531 3.5912 4.2802 4.3574 3.7665
O 17 1.6413 1.4237 2.1816 2.4755 2.1849 1.4270
C 18 2.4662 2.1770 2.8572 2.9762 2.4781 1.6488
Cl 19 3.4475 4.2501 4.5689 5.3927 5.8702 5.6190
Cl 20 2.6610 3.4860 3.9653 4.7775 5.1327 4.7656
C 13 C 14 C 15 O 16 O 17 C 18
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C 13 0.0000
C 14 2.9624 0.0000
C 15 2.4631 0.8250 0.0000
O 16 2.9637 1.4289 0.8250 0.0000
O 17 0.8250 2.8421 2.1665 2.4595 0.0000
C 18 1.4289 3.5790 2.8398 2.9552 0.8249 0.0000
Cl 19 4.8349 1.9069 2.6423 2.8681 4.7481 5.4710
Cl 20 3.9526 1.0164 1.5880 1.7362 3.7482 4.4251
Cl 19 Cl 20
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Cl 19 0.0000
Cl 20 1.1319 0.0000
ATOMIC CHARGES
C 1 0.1060395399
C 2 0.0913733470
N 3 -0.2674460897
C 4 0.0778327533
C 5 0.1046974013
N 6 -0.2151628891
C 7 0.1022124435
C 8 0.0278580862
C 9 0.0000877058
C 10 -0.0000788618
C 11 0.0030928792
C 12 0.0366172906
C 13 0.1360044266
C 14 0.0529559472
C 15 0.1835406377
O 16 -0.2203754811
O 17 -0.4717012361
C 18 0.2524520994
Cl 19 0.0000000000
Cl 20 0.0000000000
BOND ANGLES
2 1 6 C3 C3 N3 120.338
7 3 4 C3 N3 C3 119.832
3 4 5 N3 C3 C3 119.832
3 4 14 N3 C3 C3 120.088
17 13 8 O3 Car Car 120.000
13 8 9 Car Car Car 120.522
14 4 5 C3 C3 C3 120.080
4 5 6 C3 C3 N3 120.338
5 4 14 C3 C3 C3 120.080
4 14 15 C3 C3 C3 119.997
4 3 7 C3 N3 C3 119.832
3 7 8 N3 C3 Car 119.999
8 13 17 Car Car O3 120.000
13 17 18 Car O3 C3 120.006
6 1 2 N3 C3 C3 120.338
1 2 3 C3 C3 N3 119.832
TORSION ANGLES
13 8 9 10 0.026
7 8 9 10 179.974
8 9 10 11 0.026
2 1 6 5 0.026
9 10 11 12 0.026
1 2 3 4 0.026
1 2 3 7 179.974
10 11 12 13 0.026
2 3 4 5 0.026
2 3 4 14 179.974
7 3 4 5 179.974
7 3 4 14 0.026
11 12 13 8 0.026
11 12 13 17 179.974
12 13 8 9 0.026
12 13 8 7 179.974
17 13 8 9 179.974
17 13 8 7 0.026
3 4 5 6 0.026
14 4 5 6 179.974
3 4 14 15 0.026
5 4 14 15 179.974
4 5 6 1 0.026
4 14 15 16 179.974
2 3 7 8 0.026
4 3 7 8 179.974
12 13 17 18 0.026
8 13 17 18 179.974
6 1 2 3 0.026
3 7 8 9 0.026
3 7 8 13 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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