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1-(4-Chloro-benzyl)-1H-indazol-5-ylamine 3HCl salt |
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ID: B203981 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1(ncc2c1ccc(c2)N)Cc1ccc(Cl)cc1 FORMULA: C14H12ClN3
MASS: 257.7182
EXACT MASS: 257.0719751
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 0.5300 0.0000
C 3 0.7667 0.7913 0.0000
C 4 0.4730 0.8160 0.4750 0.0000
C 5 0.7666 0.4658 0.4730 0.7667 0.0000
C 6 0.5167 0.9935 1.2233 0.8009 1.2833 0.0000
C 7 0.8627 1.2819 0.8176 0.4703 1.2109 0.9596
C 8 1.2109 1.2509 0.4703 0.8176 0.8627 1.6173
C 9 1.4106 1.5955 0.8167 0.9448 1.2751 1.7025
C 10 0.7935 1.1718 1.5451 1.1466 1.5366 0.3548
C 11 1.2751 1.6078 0.9448 0.8167 1.4106 1.4295
C 12 1.5797 1.7680 2.3442 2.0007 2.2144 1.2390
N 13 1.8839 2.0415 1.2511 1.4187 1.6815 2.1677
Cl 14 2.1186 2.2631 2.8794 2.5467 2.7206 1.7855
C 15 0.8363 1.0043 1.5883 1.2899 1.4442 0.6542
C 16 1.2180 1.6132 1.9467 1.5157 1.9728 0.7234
C 17 1.5529 1.8642 2.3102 1.9065 2.2713 1.1059
C 18 1.2754 1.3714 2.0172 1.7321 1.8307 1.0616
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.9416 0.0000
C 9 0.8176 0.4703 0.0000
C 10 1.3070 1.9583 2.0571 0.0000
C 11 0.4703 0.8176 0.4750 1.7774 0.0000
C 12 2.1954 2.7889 2.9323 0.8884 2.6658 0.0000
N 13 1.2492 0.8209 0.4739 2.5224 0.8197 3.4017
Cl 14 2.7398 3.3294 3.4798 1.4333 3.2100 0.5475
C 15 1.5734 2.0441 2.2346 0.4445 2.0333 0.7710
C 16 1.5763 2.3330 2.3736 0.4416 2.0351 0.7709
C 17 2.0081 2.7215 2.7942 0.7654 2.4709 0.4460
C 18 2.0055 2.4780 2.6769 0.7667 2.4692 0.4458
N 13 Cl 14 C 15 C 16 C 17 C 18
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N 13 0.0000
Cl 14 3.9492 0.0000
C 15 2.7084 1.2932 0.0000
C 16 2.8232 1.2524 0.7690 0.0000
C 17 3.2502 0.8321 0.8875 0.4425 0.0000
C 18 3.1507 0.8920 0.4423 0.8869 0.7690 0.0000
ATOMIC CHARGES
N 1 -0.2463602913
N 2 -0.1673925204
C 3 0.0395180143
C 4 0.0798396133
C 5 0.1216281115
C 6 0.1537779550
C 7 0.0201768973
C 8 0.0211486103
C 9 0.0892388987
C 10 0.0021578322
C 11 0.0195887605
C 12 0.0576532955
N 13 -0.1280553620
Cl 14 -0.0822447030
C 15 -0.0014703373
C 16 -0.0014703373
C 17 0.0111327814
C 18 0.0111327814
BOND ANGLES
5 3 4 Car Car Car 107.952
3 4 1 Car Car Nar 107.952
8 9 11 Car Car Car 119.737
9 11 7 Car Car Car 119.737
17 12 18 Car Car Car 119.146
12 18 15 Car Car Car 120.484
4 3 5 Car Car Car 107.952
3 5 2 Car Car Nar 114.882
18 12 17 Car Car Car 119.146
12 17 16 Car Car Car 120.365
11 9 8 Car Car Car 119.737
9 8 3 Car Car Car 120.519
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
8 3 4 1 179.974
8 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
3 5 2 1 0.026
10 6 1 2 0.026
10 6 1 4 179.974
11 7 4 3 0.026
11 7 4 1 179.974
9 8 3 4 0.026
9 8 3 5 179.974
13 9 11 7 179.974
8 9 11 7 0.026
15 10 6 1 0.026
16 10 6 1 179.974
9 11 7 4 0.026
14 12 18 15 179.974
17 12 18 15 0.026
18 15 10 6 179.974
18 15 10 16 0.026
17 16 10 6 179.974
17 16 10 15 0.026
12 17 16 10 0.026
12 18 15 10 0.026
4 3 5 2 0.026
8 3 5 2 179.974
18 12 17 16 0.026
14 12 17 16 179.974
11 9 8 3 0.026
13 9 8 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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