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2-[1-(4-ethoxybenzyl)-2-piperazinyl]ethanol dihydrochloride |
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ID: BBC/492 Supplier:Aronis SMILES:C1CN(C(CN1)CCO)Cc1ccc(cc1)OCC.Cl.Cl FORMULA: C15H26Cl2N2O2
MASS: 337.2851
EXACT MASS: 336.1371334
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 N 6
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C 1 0.0000
C 2 0.8291 0.0000
N 3 1.4334 0.8265 0.0000
C 4 1.6550 1.4324 0.8265 0.0000
C 5 1.4324 1.6550 1.4334 0.8291 0.0000
N 6 0.8265 1.4334 1.6541 1.4334 0.8265 0.0000
C 7 2.1872 1.4298 0.8250 1.4298 2.1872 2.4791
C 8 2.4878 2.1914 1.4342 0.8328 1.4424 2.1964
O 9 3.7937 3.3082 2.4817 2.1922 2.8729 3.6107
C 10 2.9903 2.4864 1.6599 1.4410 2.1992 2.8743
C 11 2.4750 1.6459 1.4284 2.1847 2.8617 2.9760
C 12 2.1741 1.4181 1.6470 2.4735 2.9722 2.8514
C 13 2.8491 2.1739 2.4743 3.3008 3.7798 3.5901
C 14 3.5921 2.8525 2.9764 3.7850 4.3695 4.2858
C 15 3.7787 2.9693 2.8572 3.5982 4.2905 4.3658
C 16 3.2984 2.4693 2.1808 2.8590 3.5994 3.7810
O 17 4.2823 3.5910 3.7827 4.5977 5.1557 5.0166
C 18 4.3602 3.7763 4.1277 4.9541 5.4124 5.1493
C 19 5.1466 4.5891 4.9526 5.7791 6.2309 5.9460
Cl 20 3.1764 3.3762 2.9253 2.1011 1.7622 2.4383
Cl 21 3.1207 3.0302 2.3647 1.5988 1.7642 2.5887
C 7 C 8 O 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.6499 0.0000
O 9 2.1849 1.4305 0.0000
C 10 1.4332 0.8281 0.8218 0.0000
C 11 0.8281 2.4780 2.8632 2.1896 0.0000
C 12 1.4338 2.9777 3.6035 2.8669 0.8291 0.0000
C 13 2.1891 3.7859 4.2963 3.6068 1.4332 0.8272
C 14 2.4823 4.1322 4.3761 3.7918 1.6542 1.4344
C 15 2.1849 3.7828 3.7846 3.3044 1.4288 1.6561
C 16 1.4292 2.9754 2.9783 2.4786 0.8234 1.4336
O 17 3.3073 4.9572 5.1625 4.6043 2.4792 2.1884
C 18 3.7889 5.4178 5.7858 5.1641 2.9798 2.4806
C 19 4.6015 6.2364 6.5588 5.9607 3.7856 3.3056
Cl 20 3.4504 1.9109 2.8839 2.6519 4.2542 4.5697
Cl 21 2.6615 1.0116 1.7520 1.5940 3.4896 3.9666
C 13 C 14 C 15 C 16 O 17 C 18
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C 13 0.0000
C 14 0.8289 0.0000
C 15 1.4371 0.8323 0.0000
C 16 1.6565 1.4357 0.8259 0.0000
O 17 1.4331 0.8250 1.4360 2.1894 0.0000
C 18 1.6534 1.4290 2.1902 2.8648 0.8251 0.0000
C 19 2.4783 2.1828 2.8650 3.6029 1.4289 0.8249
Cl 20 5.3962 5.8797 5.6326 4.8474 6.6959 7.0488
Cl 21 4.7826 5.1438 4.7802 3.9652 5.9688 6.4217
C 19 Cl 20 Cl 21
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C 19 0.0000
Cl 20 7.8735 0.0000
Cl 21 7.2420 1.1319 0.0000
ATOMIC CHARGES
C 1 0.1060395359
C 2 0.0913723917
N 3 -0.2675295548
C 4 0.0778315690
C 5 0.1046973963
N 6 -0.2151628891
C 7 0.0991856325
C 8 0.0529559423
O 9 -0.2203754811
C 10 0.1835406377
C 11 -0.0059422723
C 12 0.0001947837
C 13 0.0366191119
C 14 0.1385312087
C 15 0.0366191119
C 16 0.0001947837
O 17 -0.4754618537
C 18 0.2055253782
C 19 0.0511645675
Cl 20 0.0000000000
Cl 21 0.0000000000
BOND ANGLES
2 1 6 C3 C3 N3 119.940
7 3 4 C3 N3 C3 119.940
3 4 5 N3 C3 C3 119.940
3 4 8 N3 C3 C3 119.621
8 4 5 C3 C3 C3 120.439
4 5 6 C3 C3 N3 119.940
17 14 15 O3 Car Car 120.109
14 15 16 Car Car Car 119.966
4 3 7 C3 N3 C3 119.940
3 7 11 N3 C3 Car 119.549
15 14 17 Car Car O3 120.109
14 17 18 Car O3 C3 120.002
6 1 2 N3 C3 C3 119.940
1 2 3 C3 C3 N3 119.940
5 4 8 C3 C3 C3 120.439
4 8 10 C3 C3 C3 120.363
TORSION ANGLES
2 1 6 5 0.026
3 7 11 12 0.026
3 7 11 16 179.974
1 2 3 4 0.026
1 2 3 7 179.974
7 11 12 13 179.974
16 11 12 13 0.026
2 3 4 5 0.026
2 3 4 8 179.974
7 3 4 5 179.974
7 3 4 8 0.026
11 12 13 14 0.026
3 4 5 6 0.026
8 4 5 6 179.974
12 13 14 15 0.026
12 13 14 17 179.974
4 5 6 1 0.026
13 14 15 16 0.026
17 14 15 16 179.974
14 15 16 11 0.026
15 16 11 7 179.974
15 16 11 12 0.026
2 3 7 11 0.026
4 3 7 11 179.974
13 14 17 18 0.026
15 14 17 18 179.974
6 1 2 3 0.026
14 17 18 19 179.974
3 4 8 10 0.026
5 4 8 10 179.974
4 8 10 9 179.974
CHIRAL ATOMS
N 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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