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2,4-Dichloro-6-methoxyquinazoline |
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ID: API-28888 CAS:105763-77-7 Supplier:APIchem SMILES:Clc1nc(Cl)nc2c1cc(OC)cc2 ChemMol.com FORMULA: C9H6Cl2N2O
MASS: 229.0627
EXACT MASS: 227.9857182
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 N 4 N 5 C 6
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Cl 1 0.0000
Cl 2 3.4641 0.0000
O 3 3.6626 5.6381 0.0000
N 4 3.0000 1.7320 4.0694 0.0000
N 5 1.7320 1.7320 4.4273 1.7320 0.0000
C 6 1.7321 3.0000 2.7152 1.7321 1.7321 0.0000
C 7 2.6458 2.6458 3.0693 1.0001 2.0000 1.0000
C 8 2.0073 4.0415 1.7702 2.6903 2.6799 1.0416
C 9 3.0490 4.6536 1.0000 3.0694 3.5322 1.8001
C 10 3.5080 3.4922 2.7152 1.7603 3.0415 1.7760
C 11 3.6691 4.4241 1.7702 2.7088 3.6767 2.0693
C 12 1.0000 2.6457 3.5303 2.0000 1.0000 1.0001
C 13 2.6457 1.0000 4.6529 1.0000 1.0000 2.0000
C 14 4.6381 6.3175 1.0000 4.6558 5.2642 3.5321
H 15 1.7865 4.3808 1.8859 3.1812 2.8621 1.4559
H 16 4.0532 3.5457 3.2148 1.8710 3.3912 2.3299
H 17 4.2751 4.9366 1.8859 3.2062 4.2806 2.6893
H 18 4.7979 6.7613 1.1765 5.1394 5.6006 3.8813
H 19 5.2475 6.7788 1.6199 5.0846 5.8090 4.0797
H 20 4.5577 5.9057 1.1766 4.2082 4.9824 3.2643
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7761 0.0000
C 9 2.0693 1.0417 0.0000
C 10 1.0416 2.0693 1.8001 0.0000
C 11 1.8001 1.8002 1.0416 1.0416 0.0000
C 12 1.7321 1.7603 2.7088 2.6902 3.0694 0.0000
C 13 1.7321 3.0416 3.6767 2.6799 3.5322 1.7320
C 14 3.6784 2.6864 1.7320 3.0659 2.0245 4.4234
H 15 2.3300 0.6200 1.4560 2.6893 2.3594 1.8711
H 16 1.4558 2.6893 2.3593 0.6200 1.4559 3.1811
H 17 2.3593 2.3594 1.4558 1.4558 0.6200 3.6893
H 18 4.1468 2.9462 2.1114 3.6180 2.5842 4.7065
H 19 4.1332 3.2791 2.2900 3.4149 2.3878 4.9975
H 20 3.2610 2.5539 1.5200 2.5453 1.5127 4.2132
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.3634 0.0000
H 15 3.3913 2.8754 0.0000
H 16 2.8620 3.4292 3.3093 0.0000
H 17 4.0814 1.8116 2.8788 1.6658 0.0000
H 18 5.7878 0.6200 3.0114 4.0151 2.4222 0.0000
H 19 5.8467 0.6200 3.4919 3.6941 2.0288 0.8768
H 20 4.9803 0.6200 2.8700 2.8577 1.2106 1.2399
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
Cl 1 -0.0612200247
Cl 2 -0.0409977122
O 3 -0.4950894122
N 4 -0.2173287886
N 5 -0.2051460373
C 6 0.0407640341
C 7 0.0773205562
C 8 -0.0078780083
C 9 0.1208767551
C 10 -0.0320886663
C 11 -0.0179101683
C 12 0.1416907697
C 13 0.2246194096
C 14 0.0787865279
H 15 0.0661515392
H 16 0.0640041846
H 17 0.0654655855
H 18 0.0659931520
H 19 0.0659931520
H 20 0.0659931520
BOND ANGLES
14 3 9 C3 O3 Car 119.994
3 9 11 O3 Car Car 120.224
9 3 14 Car O3 C3 119.994
3 14 18 O3 C3 HC 89.996
3 14 19 O3 C3 HC 179.974
3 14 20 O3 C3 HC 90.004
13 4 7 Car Nar Car 120.001
4 7 10 Nar Car Car 119.120
7 4 13 Car Nar Car 120.001
13 5 12 Car Nar Car 120.001
12 5 13 Car Nar Car 120.001
8 6 7 Car Car Car 120.886
6 7 10 Car Car Car 120.882
12 6 7 Car Car Car 119.998
6 7 10 Car Car Car 120.882
7 6 8 Car Car Car 120.886
6 8 9 Car Car Car 119.554
6 8 15 Car Car HC 120.221
12 6 8 Car Car Car 119.116
6 8 9 Car Car Car 119.554
6 8 15 Car Car HC 120.221
7 6 12 Car Car Car 119.998
8 6 12 Car Car Car 119.116
15 8 9 HC Car Car 120.225
8 9 11 Car Car Car 119.560
9 8 15 Car Car HC 120.225
16 10 11 HC Car Car 120.221
10 11 17 Car Car HC 120.220
11 10 16 Car Car HC 120.221
19 14 18 HC C3 HC 90.000
20 14 18 HC C3 HC 179.974
18 14 19 HC C3 HC 90.000
20 14 19 HC C3 HC 90.000
18 14 20 HC C3 HC 179.974
19 14 20 HC C3 HC 90.000
TORSION ANGLES
14 3 9 8 179.974
14 3 9 11 0.026
9 3 14 18 179.974
9 3 14 19 179.974
9 3 14 20 0.026
13 4 7 6 0.026
13 4 7 10 179.974
7 4 13 2 179.974
7 4 13 5 0.026
13 5 12 1 179.974
13 5 12 6 0.026
12 5 13 2 179.974
12 5 13 4 0.026
8 6 7 4 179.974
8 6 7 10 0.026
12 6 7 4 0.026
12 6 7 10 179.974
7 6 8 9 0.026
7 6 8 15 179.974
12 6 8 9 179.974
12 6 8 15 0.026
7 6 12 1 179.974
7 6 12 5 0.026
8 6 12 1 0.026
8 6 12 5 179.974
4 7 10 11 179.974
4 7 10 16 0.026
6 7 10 11 0.026
6 7 10 16 179.974
6 8 9 3 179.974
6 8 9 11 0.026
15 8 9 3 0.026
15 8 9 11 179.974
3 9 11 10 179.974
3 9 11 17 0.026
8 9 11 10 0.026
8 9 11 17 179.974
7 10 11 9 0.026
7 10 11 17 179.974
16 10 11 9 179.974
16 10 11 17 0.026
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