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7-Amino-2,2-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one |
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ID: API-28703 CAS:105807-83-8 Supplier:APIchem SMILES:CC1(C)Oc2cc(N)ccc2NC1=O ChemMol.com FORMULA: C10H12N2O2
MASS: 192.2145
EXACT MASS: 192.0898776
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
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C 1 0.0000
C 2 0.8250 0.0000
C 3 1.0606 0.8250 0.0000
O 4 1.0605 0.8249 1.6249 0.0000
C 5 1.8785 1.4289 2.2460 0.8250 0.0000
C 6 2.4526 2.1827 3.0077 1.4290 0.8250 0.0000
C 7 3.2344 2.8579 3.6732 2.1828 1.4290 0.8250
N 8 3.8715 3.5960 4.4199 2.8579 2.1827 1.4289
C 9 3.5243 2.9746 3.7332 2.4751 1.6501 1.4290
C 10 3.1519 2.4750 3.1519 2.1828 1.4290 1.6500
C 11 2.3428 1.6500 2.3428 1.4290 0.8250 1.4290
N 12 2.2459 1.4289 1.8785 1.6500 1.4290 2.1828
C 13 1.6249 0.8250 1.0606 1.4289 1.6500 2.4750
O 14 2.0586 1.4290 1.0986 2.1827 2.4750 3.3000
C 7 N 8 C 9 C 10 C 11 N 12
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C 7 0.0000
N 8 0.8249 0.0000
C 9 0.8250 1.4289 0.0000
C 10 1.4290 2.1827 0.8250 0.0000
C 11 1.6501 2.4750 1.4290 0.8250 0.0000
N 12 2.4751 3.3000 2.1828 1.4290 0.8250 0.0000
C 13 2.9746 3.7806 2.8579 2.1827 1.4289 0.8249
O 14 3.7807 4.5934 3.5961 2.8579 2.1827 1.4289
C 13 O 14
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C 13 0.0000
O 14 0.8250 0.0000
ATOMIC CHARGES
C 1 0.0532184080
C 2 0.2027103018
C 3 0.0532184080
O 4 -0.4725214493
C 5 0.1553928869
C 6 0.0562945505
C 7 0.0921972894
N 8 -0.1279523719
C 9 0.0195953933
C 10 0.0210619549
C 11 0.1073880957
N 12 -0.1732287636
C 13 0.2818518477
O 14 -0.2692265513
BOND ANGLES
4 2 3 O3 C3 C3 160.000
13 2 3 C2 C3 C3 79.998
3 2 4 C3 C3 O3 160.000
2 4 5 C3 O3 Car 119.999
13 2 4 C2 C3 O3 120.002
2 4 5 C3 O3 Car 119.999
11 5 6 Car Car Car 119.999
5 6 7 Car Car Car 120.002
9 7 8 Car Car Npl 120.002
8 7 9 Npl Car Car 120.002
7 9 10 Car Car Car 119.999
6 5 11 Car Car Car 119.999
5 11 12 Car Car Nam 119.999
3 2 13 C3 C3 C2 79.998
2 13 14 C3 C2 O2 119.999
4 2 13 O3 C3 C2 120.002
2 13 14 C3 C2 O2 119.999
TORSION ANGLES
1 2 4 5 179.974
3 2 4 5 179.974
13 2 4 5 0.026
2 4 5 6 179.974
2 4 5 11 0.026
4 5 6 7 179.974
11 5 6 7 0.026
5 6 7 8 179.974
5 6 7 9 0.026
6 7 9 10 0.026
8 7 9 10 179.974
7 9 10 11 0.026
9 10 11 5 0.026
9 10 11 12 179.974
4 5 11 10 179.974
4 5 11 12 0.026
6 5 11 10 0.026
6 5 11 12 179.974
10 11 12 13 179.974
5 11 12 13 0.026
11 12 13 2 0.026
11 12 13 14 179.974
1 2 13 12 179.974
1 2 13 14 0.026
3 2 13 12 179.974
3 2 13 14 0.026
4 2 13 12 0.026
4 2 13 14 179.974
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