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1-(3,4-Dichloro-benzyl)-1H-indazol-5-ylamine 3HCl salt |
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ID: B203984 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1(ncc2c1ccc(c2)N)Cc1cc(c(cc1)Cl)Cl FORMULA: C14H11Cl2N3
MASS: 292.1632
EXACT MASS: 291.0330027
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 0.7625 0.4658 0.4730 0.7633 0.0000
C 6 0.5208 0.9935 1.2233 0.8044 1.2833 0.0000
C 7 1.3699 1.4515 2.1070 1.8273 1.9128 1.1522
C 8 0.8632 1.2819 0.8176 0.4724 1.2109 0.9596
C 9 1.2109 1.2523 0.4724 0.8176 0.8632 1.6209
C 10 1.6662 1.8373 2.4264 2.0908 2.2874 1.3294
C 11 0.9275 1.0696 1.6735 1.3827 1.5164 0.7387
C 12 0.8635 1.2090 1.6182 1.2321 1.5900 0.4434
C 13 1.6304 1.9216 2.3871 1.9925 2.3361 1.1895
C 14 1.4088 1.5954 0.8166 0.9426 1.2750 1.7024
Cl 15 1.6076 1.5287 2.2756 2.0806 1.9900 1.5209
C 16 1.2750 1.6070 0.9426 0.8166 1.4087 1.4314
C 17 1.2832 1.6546 2.0172 1.5965 2.0270 0.7957
Cl 18 2.1508 2.2848 2.9075 2.5812 2.7435 1.8202
N 19 1.8839 2.0423 1.2518 1.4186 1.6816 2.1703
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.0980 0.0000
C 9 2.5715 0.9458 0.0000
C 10 0.4416 2.2863 2.8764 0.0000
C 11 0.4445 1.6638 2.1339 0.7710 0.0000
C 12 0.7667 1.3980 2.0409 0.8883 0.4445 0.0000
C 13 0.7690 2.0983 2.8062 0.4481 0.8916 0.7689
C 14 2.7698 0.8176 0.4724 3.0210 2.3253 2.1445
Cl 15 0.4808 2.4176 2.7479 0.8114 0.7845 1.1968
C 16 2.5635 0.4724 0.8176 2.7587 2.1256 1.8704
C 17 0.8869 1.6654 2.4141 0.7708 0.7726 0.4458
Cl 18 0.8353 2.7755 3.3617 0.4918 1.2378 1.3780
N 19 3.2458 1.2523 0.8208 3.4933 2.8012 2.6133
C 13 C 14 Cl 15 C 16 C 17 Cl 18
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C 13 0.0000
C 14 2.8818 0.0000
Cl 15 1.2185 3.0107 0.0000
C 16 2.5645 0.4708 2.8661 0.0000
C 17 0.4423 2.4596 1.3671 2.1282 0.0000
Cl 18 0.7862 3.5127 1.0000 3.2478 1.2016 0.0000
N 19 3.3419 0.4760 3.4829 0.8197 2.9141 3.9851
N 19
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N 19 0.0000
ATOMIC CHARGES
N 1 -0.2463599364
N 2 -0.1673925191
C 3 0.0395180143
C 4 0.0798396149
C 5 0.1216281115
C 6 0.1538044544
C 7 0.0679454844
C 8 0.0201768973
C 9 0.0211486103
C 10 0.0681794850
C 11 0.0099124891
C 12 0.0029967321
C 13 0.0119861022
C 14 0.0892388987
Cl 15 -0.0813741846
C 16 0.0195887605
C 17 -0.0014166801
Cl 18 -0.0813649724
N 19 -0.1280553620
BOND ANGLES
5 3 4 Car Car Car 107.952
3 4 1 Car Car Nar 107.964
13 10 7 Car Car Car 119.609
10 7 11 Car Car Car 120.939
9 14 16 Car Car Car 120.186
14 16 8 Car Car Car 120.186
4 3 5 Car Car Car 107.952
3 5 2 Car Car Nar 114.882
7 10 13 Car Car Car 119.609
10 13 17 Car Car Car 119.915
16 14 9 Car Car Car 120.186
14 9 3 Car Car Car 119.629
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 3 4 1 179.974
9 3 4 8 0.026
5 3 4 1 0.026
5 3 4 8 179.974
3 4 1 2 0.026
3 4 1 6 179.974
8 4 1 2 179.974
8 4 1 6 0.026
3 5 2 1 0.026
12 6 1 2 0.026
12 6 1 4 179.974
10 7 11 12 0.026
15 7 11 12 179.974
16 8 4 3 0.026
16 8 4 1 179.974
14 9 3 4 0.026
14 9 3 5 179.974
18 10 7 11 179.974
18 10 7 15 0.026
13 10 7 11 0.026
13 10 7 15 179.974
7 11 12 6 179.974
7 11 12 17 0.026
11 12 6 1 0.026
17 12 6 1 179.974
10 13 17 12 0.026
19 14 16 8 179.974
9 14 16 8 0.026
14 16 8 4 0.026
13 17 12 11 0.026
13 17 12 6 179.974
4 3 5 2 0.026
9 3 5 2 179.974
7 10 13 17 0.026
18 10 13 17 179.974
16 14 9 3 0.026
19 14 9 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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