|
1-(4-Methoxy-benzyl)-1H-indazol-5-ylamine 3HCl salt |
|
|
|
ID: B203985 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)cnn2Cc1ccc(cc1)OC)N FORMULA: C15H15N3O
MASS: 253.2991
EXACT MASS: 253.1215121
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.4724 0.0000
C 3 0.8183 0.4725 0.0000
C 4 0.9449 0.8183 0.4724 0.0000
C 5 0.8183 0.9449 0.8182 0.4724 0.0000
C 6 0.4725 0.8184 0.9449 0.8183 0.4724 0.0000
N 7 0.4724 0.8183 1.2500 1.4173 1.2499 0.8183
N 8 1.4104 1.2760 0.8631 0.4724 0.7644 1.2113
N 9 1.5989 1.6111 1.2851 0.8174 0.7929 1.2541
C 10 1.2760 1.4104 1.2113 0.7644 0.4724 0.8631
C 11 1.7020 1.4307 0.9588 0.8012 1.2214 1.6185
C 12 2.0861 1.8131 1.3406 1.1715 1.5611 1.9817
C 13 2.4012 2.0690 1.6061 1.5375 1.9619 2.3558
C 14 2.8256 2.5079 2.0417 1.9344 2.3315 2.7491
C 15 2.9645 2.7027 2.2303 2.0316 2.3687 2.8180
C 16 2.7156 2.5122 2.0473 1.7707 2.0490 2.5135
C 17 2.2707 2.0742 1.6134 1.3258 1.6160 2.0762
O 18 3.4512 3.1963 2.7239 2.5135 2.8305 3.2877
C 19 4.3066 3.9588 3.5049 3.4312 3.8273 4.2468
N 7 N 8 N 9 C 10 C 11 C 12
------------------------------------------------------------------
N 7 0.0000
N 8 1.8820 0.0000
N 9 2.0421 0.5308 0.0000
C 10 1.6791 0.7644 0.4669 0.0000
C 11 2.1666 0.5174 0.9940 1.2818 0.0000
C 12 2.5517 0.8073 1.1686 1.5409 0.3857 0.0000
C 13 2.8524 1.2299 1.6134 1.9787 0.7412 0.4448
C 14 3.2825 1.5745 1.8737 2.2849 1.1342 0.7705
C 15 3.4334 1.6075 1.7835 2.2325 1.2738 0.8897
C 16 3.1880 1.3126 1.3940 1.8555 1.1053 0.7705
C 17 2.7431 0.8699 1.0177 1.4622 0.6963 0.4448
O 18 3.9214 2.0768 2.1949 2.6561 1.7665 1.3833
C 19 4.7544 3.0665 3.3118 3.7491 2.6301 2.2676
C 13 C 14 C 15 C 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.4449 0.0000
C 15 0.7705 0.4448 0.0000
C 16 0.8897 0.7705 0.4449 0.0000
C 17 0.7704 0.8897 0.7705 0.4449 0.0000
O 18 1.2313 0.8254 0.4940 0.8010 1.2150 0.0000
C 19 1.9059 1.4979 1.5378 1.9684 2.2941 1.2500
C 19
-----------
C 19 0.0000
ATOMIC CHARGES
C 1 0.0892388987
C 2 0.0195887605
C 3 0.0201768973
C 4 0.0798396133
C 5 0.0395180143
C 6 0.0211486103
N 7 -0.1280553620
N 8 -0.2463602832
N 9 -0.1673925204
C 10 0.1216281115
C 11 0.1537798194
C 12 0.0023036538
C 13 0.0007764473
C 14 0.0366390310
C 15 0.1387154663
C 16 0.0366390310
C 17 0.0007764473
O 18 -0.4714272056
C 19 0.2524665693
BOND ANGLES
2 1 7 Car Car Npl 120.011
7 1 2 Npl Car Car 120.011
1 2 3 Car Car Car 119.995
5 4 8 Car Car Nar 108.002
4 8 9 Car Nar Nar 108.996
4 8 11 Car Nar C3 108.002
11 8 9 C3 Nar Nar 143.003
8 9 10 Nar Nar Car 99.834
9 8 11 Nar Nar C3 143.003
8 11 12 Nar C3 Car 126.109
18 15 16 O3 Car Car 117.000
15 16 17 Car Car Car 119.990
16 15 18 Car Car O3 117.000
15 18 19 Car O3 C3 116.871
8 4 5 Nar Car Car 108.002
4 5 6 Car Car Car 120.011
TORSION ANGLES
10 5 6 1 179.974
4 5 6 1 0.026
5 6 1 7 179.974
5 6 1 2 0.026
6 1 2 3 0.026
7 1 2 3 179.974
1 2 3 4 0.026
2 3 4 8 179.974
2 3 4 5 0.026
3 4 8 9 179.974
3 4 8 11 0.026
5 4 8 9 0.026
5 4 8 11 179.974
4 8 9 10 0.026
11 8 9 10 179.974
8 9 10 5 0.026
9 10 5 6 179.974
9 10 5 4 0.026
4 8 11 12 179.974
9 8 11 12 0.026
8 11 12 13 179.974
8 11 12 17 0.026
11 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
13 14 15 18 179.974
14 15 16 17 0.026
18 15 16 17 179.974
15 16 17 12 0.026
16 17 12 11 179.974
16 17 12 13 0.026
14 15 18 19 0.026
16 15 18 19 179.974
3 4 5 6 0.026
3 4 5 10 179.974
8 4 5 6 179.974
8 4 5 10 0.026
CHIRAL ATOMS
N 8 is chiral: counterclockwise
|