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1-(2-Chloro-benzyl)-1H-indazol-5-ylamine 3HCl salt |
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ID: B203983 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1(ncc2c1ccc(c2)N)Cc1c(Cl)cccc1 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 0.5267 0.0000
C 3 0.7634 0.7913 0.0000
C 4 0.4731 0.8145 0.4708 0.0000
C 5 0.5208 0.9935 1.2233 0.8044 0.0000
C 6 0.7625 0.4658 0.4730 0.7633 1.2833 0.0000
C 7 0.8635 1.2090 1.6182 1.2321 0.4434 1.5900
C 8 0.8632 1.2819 0.8176 0.4724 0.9596 1.2109
C 9 1.2109 1.2523 0.4724 0.8176 1.6209 0.8632
C 10 0.9275 1.0696 1.6735 1.3827 0.7387 1.5164
C 11 1.4088 1.5954 0.8166 0.9426 1.7024 1.2750
C 12 1.2750 1.6070 0.9426 0.8166 1.4314 1.4087
Cl 13 0.7422 0.6567 1.3785 1.2094 0.8575 1.1222
N 14 1.8839 2.0423 1.2518 1.4186 2.1703 1.6816
C 15 1.2832 1.6546 2.0172 1.5965 0.7957 2.0270
C 16 1.3699 1.4515 2.1070 1.8273 1.1522 1.9128
C 17 1.6304 1.9216 2.3871 1.9925 1.1895 2.3361
C 18 1.6662 1.8373 2.4264 2.0908 1.3294 2.2874
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.3980 0.0000
C 9 2.0409 0.9458 0.0000
C 10 0.4445 1.6638 2.1339 0.0000
C 11 2.1445 0.8176 0.4724 2.3253 0.0000
C 12 1.8704 0.4724 0.8176 2.1256 0.4708 0.0000
Cl 13 0.8018 1.5958 1.8508 0.4792 2.1228 2.0172
N 14 2.6133 1.2523 0.8208 2.8012 0.4760 0.8197
C 15 0.4458 1.6654 2.4141 0.7726 2.4596 2.1282
C 16 0.7667 2.0980 2.5715 0.4445 2.7698 2.5635
C 17 0.7689 2.0983 2.8062 0.8916 2.8818 2.5645
C 18 0.8883 2.2863 2.8764 0.7710 3.0210 2.7587
Cl 13 N 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
N 14 2.5921 0.0000
C 15 1.2122 2.9141 0.0000
C 16 0.8018 3.2458 0.8869 0.0000
C 17 1.3708 3.3419 0.4423 0.7690 0.0000
C 18 1.2096 3.4933 0.7708 0.4416 0.4481 0.0000
ATOMIC CHARGES
N 1 -0.2463321796
N 2 -0.1673921984
C 3 0.0395180160
C 4 0.0798400197
C 5 0.1546123083
C 6 0.1216281130
C 7 0.0126942466
C 8 0.0201768990
C 9 0.0211486103
C 10 0.0555651533
C 11 0.0892388987
C 12 0.0195887605
Cl 13 -0.0825103175
N 14 -0.1280553620
C 15 -0.0014972437
C 16 0.0111372393
C 17 -0.0002079099
C 18 0.0008469466
BOND ANGLES
6 3 4 Car Car Car 107.952
3 4 1 Car Car Nar 107.964
9 11 12 Car Car Car 120.186
11 12 8 Car Car Car 120.186
17 18 16 Car Car Car 119.609
18 16 10 Car Car Car 120.939
4 3 6 Car Car Car 107.952
3 6 2 Car Car Nar 114.882
12 11 9 Car Car Car 120.186
11 9 3 Car Car Car 119.629
16 18 17 Car Car Car 119.609
18 17 15 Car Car Car 119.915
TORSION ANGLES
6 2 1 4 0.026
6 2 1 5 179.974
9 3 4 1 179.974
9 3 4 8 0.026
6 3 4 1 0.026
6 3 4 8 179.974
3 4 1 2 0.026
3 4 1 5 179.974
8 4 1 2 179.974
8 4 1 5 0.026
7 5 1 2 0.026
7 5 1 4 179.974
3 6 2 1 0.026
10 7 5 1 0.026
15 7 5 1 179.974
12 8 4 3 0.026
12 8 4 1 179.974
11 9 3 4 0.026
11 9 3 6 179.974
13 10 7 5 0.026
13 10 7 15 179.974
16 10 7 5 179.974
16 10 7 15 0.026
14 11 12 8 179.974
9 11 12 8 0.026
11 12 8 4 0.026
17 15 7 5 179.974
17 15 7 10 0.026
18 16 10 7 0.026
18 16 10 13 179.974
18 17 15 7 0.026
17 18 16 10 0.026
4 3 6 2 0.026
9 3 6 2 179.974
12 11 9 3 0.026
14 11 9 3 179.974
16 18 17 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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