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Osalmid |
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ID: API-40395 CAS:526-18-1 Supplier:APIchem SMILES:Oc1c(C(=O)Nc2ccc(O)cc2)cccc1 ChemMol.com FORMULA: C13H11NO3
MASS: 229.2313
EXACT MASS: 229.0738932
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
O 3 6.0828 4.3589 0.0000
N 4 3.0000 1.7320 4.0000 0.0000
C 5 1.7321 1.7320 5.5678 1.7320 0.0000
C 6 3.6056 2.0000 3.0000 1.0000 2.6457 0.0000
C 7 2.0000 1.0000 4.5826 1.0000 1.0000 1.7320
C 8 1.0001 2.0000 6.2450 2.6457 1.0000 3.4641
C 9 2.6458 2.6457 6.0000 2.0000 1.0000 3.0000
C 10 4.5826 2.9999 2.6457 1.7320 3.4641 1.0000
C 11 3.4641 1.7320 2.6457 1.7320 3.0000 1.0000
C 12 1.7321 3.0000 7.2111 3.4641 1.7320 4.3589
C 13 5.2915 3.6055 1.7320 2.6457 4.3589 1.7320
C 14 4.3589 2.6457 1.7320 2.6457 4.0000 1.7320
C 15 3.0000 3.4641 7.0000 3.0000 1.7320 4.0000
C 16 5.1962 3.4641 1.0000 3.0000 4.5826 2.0000
C 17 2.6458 3.6055 7.5498 3.6055 2.0000 4.5826
H 18 3.3533 2.2901 4.3433 0.6201 1.8397 1.4158
H 19 3.1409 2.8292 5.7153 1.7733 1.4158 2.7431
H 20 4.8213 3.3533 3.1408 1.8397 3.5192 1.4158
H 21 2.9435 1.2346 3.1408 1.8397 2.7431 1.4158
H 22 1.8397 3.3533 7.6540 4.0130 2.2901 4.8708
H 23 5.8809 4.2100 1.8397 3.1408 4.8708 2.2901
H 24 4.4726 2.8292 1.8397 3.1408 4.3433 2.2901
H 25 3.6201 4.0130 7.3297 3.3533 2.2901 4.3433
H 26 3.1408 4.2100 8.1660 4.2100 2.6200 5.1927
H 27 0.6200 2.2901 6.6018 3.6200 2.2901 4.2100
H 28 6.6019 4.8708 0.6201 4.3433 5.9770 3.3533
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 1.7320 0.0000
C 10 2.6457 4.3589 3.6055 0.0000
C 11 2.0000 3.6055 3.6055 1.7320 0.0000
C 12 2.6457 1.0000 2.0000 5.1961 4.5826 0.0000
C 13 3.4641 5.1961 4.5826 1.0000 2.0000 6.0827
C 14 3.0000 4.5826 4.5826 2.0000 1.0000 5.5678
C 15 2.6457 2.0000 1.0000 4.5826 4.5826 1.7320
C 16 3.6055 5.2915 5.0000 1.7320 1.7320 6.2450
C 17 3.0000 1.7320 1.7320 5.2915 5.0000 1.0000
H 18 1.4158 2.8292 1.7733 1.8397 2.2901 3.5192
H 19 1.8397 2.2901 0.6201 3.2069 3.4849 2.6200
H 20 2.8292 4.4726 3.4849 0.6201 2.2901 5.2330
H 21 1.7733 3.2069 3.4849 2.2901 0.6201 4.2029
H 22 3.1408 1.4158 2.6200 5.7415 5.0104 0.6201
H 23 4.0130 5.7415 5.0104 1.4158 2.6200 6.6018
H 24 3.3533 4.8212 5.0104 2.6200 1.4158 5.8193
H 25 3.1408 2.6200 1.4158 4.8212 5.0104 2.2901
H 26 3.6200 2.2901 2.2901 5.8808 5.6200 1.4158
H 27 2.6200 1.4158 3.1408 5.1927 4.0130 1.8397
H 28 5.0104 6.7056 6.3328 2.8292 3.1408 7.6540
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
C 15 5.5678 5.5678 0.0000
C 16 1.0000 1.0000 6.0000 0.0000
C 17 6.2450 6.0000 1.0000 6.5574 0.0000
H 18 2.8292 3.1408 2.7431 3.3533 3.4849 0.0000
H 19 4.2029 4.4187 1.4158 4.7206 2.2901 1.3800
H 20 1.4158 2.6200 4.4187 2.2901 5.2100 1.7320
H 21 2.6200 1.4158 4.4187 2.2901 4.7206 2.4523
H 22 6.6018 5.9770 2.2901 6.7056 1.4158 4.1078
H 23 0.6201 2.2901 5.9770 1.4158 6.7056 3.2380
H 24 2.2901 0.6201 5.9770 1.4158 6.3328 3.6740
H 25 5.8193 5.9770 0.6201 6.3328 1.4158 3.0000
H 26 6.8428 6.6200 1.4158 7.1725 0.6200 4.0601
H 27 5.8808 4.8708 3.3533 5.7415 2.8292 3.9666
H 28 1.8397 2.2901 7.3297 1.4158 7.9350 4.6200
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.0074 0.0000
H 21 3.4725 2.8060 0.0000
H 22 3.2401 5.8081 4.5826 0.0000
H 23 4.5826 1.6200 3.2401 7.1371 0.0000
H 24 4.9004 3.2401 1.6200 6.1810 2.8060 0.0000
H 25 1.6200 4.5826 4.9004 2.8060 6.1810 6.4201
H 26 2.8059 5.7745 5.3371 1.6200 7.2920 6.9508
H 27 3.6740 5.4400 3.4641 1.7320 6.4759 4.9340
H 28 6.0000 3.2380 3.6740 8.1202 1.7320 2.4523
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 1.6200 0.0000
H 27 3.9666 3.2380 0.0000
H 28 7.6200 8.5460 7.1371 0.0000
ATOMIC CHARGES
O 1 -0.5060091331
O 2 -0.2697236590
O 3 -0.5067674716
N 4 -0.2814004012
C 5 0.0783382646
C 6 0.0338974695
C 7 0.2517793589
C 8 0.1289560386
C 9 -0.0460884935
C 10 -0.0370228900
C 11 -0.0370228900
C 12 -0.0194213508
C 13 -0.0184289573
C 14 -0.0184289573
C 15 -0.0608172296
C 16 0.1169768945
C 17 -0.0582704640
H 18 0.1551346061
H 19 0.0626191799
H 20 0.0637182860
H 21 0.0637182860
H 22 0.0654148623
H 23 0.0654515255
H 24 0.0654515255
H 25 0.0617806260
H 26 0.0618711925
H 27 0.2921621525
H 28 0.2921316289
BOND ANGLES
27 1 8 HO O3 Car 120.000
1 8 12 O3 Car Car 119.998
8 1 27 Car O3 HO 120.000
28 3 16 HO O3 Car 119.997
16 3 28 Car O3 HO 119.997
7 4 6 C2 Nam Car 120.001
4 6 10 Nam Car Car 120.001
4 6 11 Nam Car Car 120.001
18 4 6 HC Nam Car 119.997
4 6 10 Nam Car Car 120.001
4 6 11 Nam Car Car 120.001
6 4 7 Car Nam C2 120.001
18 4 7 HC Nam C2 120.002
6 4 18 Car Nam HC 119.997
7 4 18 C2 Nam HC 120.002
8 5 7 Car Car C2 120.001
9 5 7 Car Car C2 120.001
7 5 8 C2 Car Car 120.001
5 8 12 Car Car Car 120.001
9 5 8 Car Car Car 119.999
5 8 12 Car Car Car 120.001
7 5 9 C2 Car Car 120.001
5 9 15 Car Car Car 120.001
5 9 19 Car Car HC 120.002
8 5 9 Car Car Car 119.999
5 9 15 Car Car Car 120.001
5 9 19 Car Car HC 120.002
11 6 10 Car Car Car 119.999
6 10 13 Car Car Car 120.001
6 10 20 Car Car HC 120.002
10 6 11 Car Car Car 119.999
6 11 14 Car Car Car 120.001
6 11 21 Car Car HC 120.002
19 9 15 HC Car Car 119.997
9 15 17 Car Car Car 120.001
9 15 25 Car Car HC 119.997
15 9 19 Car Car HC 119.997
20 10 13 HC Car Car 119.997
10 13 16 Car Car Car 120.001
10 13 23 Car Car HC 119.997
13 10 20 Car Car HC 119.997
21 11 14 HC Car Car 119.997
11 14 16 Car Car Car 120.001
11 14 24 Car Car HC 119.997
14 11 21 Car Car HC 119.997
22 12 17 HC Car Car 120.002
12 17 26 Car Car HC 120.001
17 12 22 Car Car HC 120.002
23 13 16 HC Car Car 120.002
16 13 23 Car Car HC 120.002
24 14 16 HC Car Car 120.002
16 14 24 Car Car HC 120.002
25 15 17 HC Car Car 120.002
15 17 26 Car Car HC 120.001
17 15 25 Car Car HC 120.002
TORSION ANGLES
27 1 8 5 179.974
27 1 8 12 0.026
28 3 16 13 0.026
28 3 16 14 179.974
7 4 6 10 179.974
7 4 6 11 0.026
18 4 6 10 0.026
18 4 6 11 179.974
6 4 7 2 0.026
6 4 7 5 179.974
18 4 7 2 179.974
18 4 7 5 0.026
8 5 7 2 0.026
8 5 7 4 179.974
9 5 7 2 179.974
9 5 7 4 0.026
7 5 8 1 0.026
7 5 8 12 179.974
9 5 8 1 179.974
9 5 8 12 0.026
7 5 9 15 179.974
7 5 9 19 0.026
8 5 9 15 0.026
8 5 9 19 179.974
4 6 10 13 179.974
4 6 10 20 0.026
11 6 10 13 0.026
11 6 10 20 179.974
4 6 11 14 179.974
4 6 11 21 0.026
10 6 11 14 0.026
10 6 11 21 179.974
1 8 12 17 179.974
1 8 12 22 0.026
5 8 12 17 0.026
5 8 12 22 179.974
5 9 15 17 0.026
5 9 15 25 179.974
19 9 15 17 179.974
19 9 15 25 0.026
6 10 13 16 0.026
6 10 13 23 179.974
20 10 13 16 179.974
20 10 13 23 0.026
6 11 14 16 0.026
6 11 14 24 179.974
21 11 14 16 179.974
21 11 14 24 0.026
8 12 17 15 0.026
8 12 17 26 179.974
22 12 17 15 179.974
22 12 17 26 0.026
10 13 16 3 179.974
10 13 16 14 0.026
23 13 16 3 0.026
23 13 16 14 179.974
11 14 16 3 179.974
11 14 16 13 0.026
24 14 16 3 0.026
24 14 16 13 179.974
9 15 17 12 0.026
9 15 17 26 179.974
25 15 17 12 179.974
25 15 17 26 0.026
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