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(R)-6-(4-Aminophenyl)-5-Methylpyridazin-3(2H)One |
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ID: B184423 CAS:101328-85-2 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1=C([C@@H](CC(=O)N1)C)c1ccc(N)cc1 FORMULA: C11H13N3O
MASS: 203.2404
EXACT MASS: 203.1058621
INTERATOMIC DISTANCES
N 1 C 2 N 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.7504 0.0000
N 3 0.7500 1.2993 0.0000
C 4 1.3065 1.5083 0.7546 0.0000
C 5 1.3000 0.7504 1.5008 1.3065 0.0000
C 6 1.2993 0.7500 1.9845 2.2583 1.2993 0.0000
C 7 1.5008 1.2993 1.3000 0.7546 0.7500 1.9845
O 8 1.9923 2.2583 1.3065 0.7500 1.9923 3.0083
C 9 1.4917 1.2921 2.2417 2.7043 1.9787 0.7463
C 10 1.9759 1.2900 2.5893 2.7033 1.4917 0.7426
C 11 2.6962 2.2417 3.4289 3.7500 2.6962 1.4917
N 12 3.4370 3.0000 4.1759 4.5083 3.4370 2.2500
C 13 2.2417 1.9766 2.9917 3.4370 2.5914 1.2921
C 14 2.5914 1.9766 3.2619 3.4370 2.2417 1.2921
C 15 1.9857 1.3000 2.2512 1.9912 0.7504 1.5008
C 7 O 8 C 9 C 10 C 11 N 12
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C 7 0.0000
O 8 1.3065 0.0000
C 9 2.5914 3.4370 0.0000
C 10 2.2417 3.4362 1.2958 0.0000
C 11 3.4289 4.5000 1.2993 1.2972 0.0000
N 12 4.1759 5.2583 1.9923 1.9909 0.7583 0.0000
C 13 3.2619 4.1759 0.7500 1.4972 0.7504 1.3065
C 14 2.9917 4.1759 1.5008 0.7500 0.7504 1.3065
C 15 1.2993 2.6057 2.2471 1.2942 2.5914 3.2696
C 13 C 14 C 15
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C 13 0.0000
C 14 1.3000 0.0000
C 15 2.6995 1.9766 0.0000
ATOMIC CHARGES
N 1 -0.1605269023
C 2 0.0783221185
N 3 -0.0796345374
C 4 0.2631000622
C 5 0.0510677365
C 6 0.0151941508
C 7 0.0946440433
O 8 -0.2714691201
C 9 0.0026054832
C 10 0.0026054832
C 11 0.0890934164
N 12 -0.1280572674
C 13 0.0180947902
C 14 0.0180947902
C 15 0.0068657526
BOND ANGLES
15 5 2 C3 C3 C2 120.037
5 2 1 C3 C2 N2 120.037
7 5 2 C3 C3 C2 119.982
5 2 1 C3 C2 N2 120.037
11 13 9 Car Car Car 119.982
13 9 6 Car Car Car 119.430
2 5 15 C2 C3 C3 120.037
7 5 15 C3 C3 C3 119.982
2 5 7 C2 C3 C3 119.982
5 7 4 C3 C3 C2 120.528
15 5 7 C3 C3 C3 119.982
5 7 4 C3 C3 C2 120.528
9 13 11 Car Car Car 119.982
13 11 14 Car Car Car 120.037
TORSION ANGLES
5 2 1 3 0.026
6 2 1 3 179.974
4 3 1 2 0.026
7 4 3 1 0.026
8 4 3 1 179.974
15 5 2 1 179.974
15 5 2 6 0.026
7 5 2 1 0.026
7 5 2 6 179.974
9 6 2 1 0.026
9 6 2 5 179.974
10 6 2 1 179.974
10 6 2 5 0.026
5 7 4 3 0.026
5 7 4 8 179.974
13 9 6 2 179.974
13 9 6 10 0.026
14 10 6 2 179.974
14 10 6 9 0.026
12 11 14 10 179.974
13 11 14 10 0.026
11 13 9 6 0.026
11 14 10 6 0.026
2 5 7 4 0.026
15 5 7 4 179.974
9 13 11 14 0.026
9 13 11 12 179.974
CHIRAL ATOMS
C 5 is chiral: clockwise
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