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1-(3-Chloro-benzyl)-1H-indazol-5-ylamine 3HCl salt |
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ID: B203982 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:n1(ncc2c1ccc(c2)N)Cc1cc(Cl)ccc1 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 0.5291 0.0000
C 3 0.7633 0.7953 0.0000
C 4 0.4730 0.8184 0.4708 0.0000
C 5 0.7625 0.4687 0.4731 0.7634 0.0000
C 6 0.5209 0.9948 1.2233 0.8044 1.2834 0.0000
C 7 0.8632 1.2857 0.8176 0.4724 1.2109 0.9596
C 8 1.2109 1.2562 0.4724 0.8176 0.8632 1.6209
C 9 0.8635 1.2088 1.6181 1.2320 1.5900 0.4433
C 10 1.4088 1.5995 0.8167 0.9427 1.2751 1.7025
C 11 0.9275 1.0680 1.6734 1.3827 1.5164 0.7387
C 12 1.2751 1.6111 0.9427 0.8167 1.4088 1.4314
C 13 1.3732 1.4515 2.1100 1.8308 1.9152 1.1562
N 14 1.8802 2.0423 1.2478 1.4150 1.6775 2.1671
Cl 15 1.6383 1.5370 2.2952 2.1113 1.9991 1.5673
C 16 1.6324 1.9217 2.3892 1.9950 2.3375 1.1921
C 17 1.2833 1.6545 2.0172 1.5965 2.0271 0.7957
C 18 1.6663 1.8355 2.4264 2.0908 2.2875 1.3294
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 0.9458 0.0000
C 9 1.3980 2.0408 0.0000
C 10 0.8176 0.4724 2.1445 0.0000
C 11 1.6638 2.1339 0.4445 2.3253 0.0000
C 12 0.4724 0.8176 1.8704 0.4708 2.1257 0.0000
C 13 2.1018 2.5746 0.7708 2.7734 0.4481 2.5673
N 14 1.2496 0.8167 2.6101 0.4724 2.7977 0.8176
Cl 15 2.4558 2.7674 1.2511 3.0379 0.8334 2.9015
C 16 2.1015 2.8086 0.7711 2.8848 0.8917 2.5678
C 17 1.6654 2.4141 0.4459 2.4596 0.7727 2.1283
C 18 2.2863 2.8764 0.8884 3.0211 0.7711 2.7588
C 13 N 14 Cl 15 C 16 C 17 C 18
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C 13 0.0000
N 14 3.2457 0.0000
Cl 15 0.5387 3.5052 0.0000
C 16 0.7690 3.3420 1.2772 0.0000
C 17 0.8905 2.9112 1.4279 0.4460 0.0000
C 18 0.4417 3.4900 0.8704 0.4445 0.7708 0.0000
ATOMIC CHARGES
N 1 -0.2463599393
N 2 -0.1673925191
C 3 0.0395180143
C 4 0.0798396149
C 5 0.1216281115
C 6 0.1538037870
C 7 0.0201768973
C 8 0.0211486103
C 9 0.0029434329
C 10 0.0892388987
C 11 0.0090591534
C 12 0.0195887605
C 13 0.0574191769
N 14 -0.1280553620
Cl 15 -0.0822538902
C 16 0.0006042339
C 17 -0.0022824502
C 18 0.0113754691
BOND ANGLES
5 3 4 Car Car Car 107.964
3 4 1 Car Car Nar 107.952
8 10 12 Car Car Car 120.180
10 12 7 Car Car Car 120.180
16 18 13 Car Car Car 120.413
18 13 11 Car Car Car 120.141
4 3 5 Car Car Car 107.964
3 5 2 Car Car Nar 115.229
12 10 8 Car Car Car 120.180
10 8 3 Car Car Car 119.635
13 18 16 Car Car Car 120.413
18 16 17 Car Car Car 119.912
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
9 6 1 2 0.026
9 6 1 4 179.974
12 7 4 3 0.026
12 7 4 1 179.974
10 8 3 4 0.026
10 8 3 5 179.974
11 9 6 1 0.026
17 9 6 1 179.974
14 10 12 7 179.974
8 10 12 7 0.026
13 11 9 6 179.974
13 11 9 17 0.026
10 12 7 4 0.026
15 13 11 9 179.974
18 13 11 9 0.026
18 16 17 9 0.026
16 17 9 6 179.974
16 17 9 11 0.026
16 18 13 11 0.026
16 18 13 15 179.974
4 3 5 2 0.026
8 3 5 2 179.974
12 10 8 3 0.026
14 10 8 3 179.974
13 18 16 17 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
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