|
4-Hydroxyphenyl hydantoin |
|
|
|
ID: API-45701 CAS:2420-17-9 Supplier:APIchem SMILES:O=C1NC(=O)NC1c1ccc(O)cc1 ChemMol.com FORMULA: C9H8N2O3
MASS: 192.1714
EXACT MASS: 192.0534921
INTERATOMIC DISTANCES
O 1 O 2 O 3 N 4 N 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.5202 0.0000
O 3 4.6266 6.4403 0.0000
N 4 2.5877 1.7819 4.6586 0.0000
N 5 1.7821 1.7820 5.5613 1.6181 0.0000
C 6 1.7820 2.5876 4.0000 1.0001 1.6180 0.0000
C 7 2.1756 3.5201 3.0000 1.7821 2.5876 1.0000
C 8 1.0001 2.5876 4.6586 1.6181 0.9999 1.0000
C 9 2.5876 1.0000 5.5613 1.0000 1.0000 1.6180
C 10 1.9908 4.3154 2.6457 2.6767 3.0608 1.7320
C 11 3.1719 3.8542 2.6458 2.0886 3.3317 1.7321
C 12 2.9190 5.2267 1.7320 3.5129 4.0553 2.6457
C 13 3.8234 4.8529 1.7321 3.0883 4.2636 2.6458
C 14 3.7213 5.4573 1.0000 3.6779 4.5663 3.0000
H 15 1.2030 3.2981 3.6926 1.8444 1.9418 0.8500
H 16 3.1610 1.9762 4.6133 0.6200 2.2160 1.4537
H 17 1.9763 1.9763 6.1019 2.2160 0.6200 2.2159
H 18 1.5115 4.3266 3.1407 2.8379 2.8743 1.8396
H 19 3.4874 3.5518 3.1408 1.8744 3.3268 1.8397
H 20 3.1093 5.7277 1.8396 4.0544 4.4415 3.1407
H 21 4.4210 5.1674 1.8397 3.4493 4.7469 3.1408
H 22 5.1316 6.6805 0.6201 4.9054 5.9400 4.3433
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7820 0.0000
C 9 2.5876 1.6180 0.0000
C 10 1.0000 2.0886 3.3317 0.0000
C 11 1.0001 2.6767 3.0608 1.7321 0.0000
C 12 1.7320 3.0883 4.2636 1.0000 2.0000 0.0000
C 13 1.7321 3.5129 4.0554 2.0000 1.0000 1.7321
C 14 2.0000 3.6779 4.5663 1.7320 1.7321 1.0000
H 15 0.9750 0.9751 2.2990 1.1194 1.9689 2.1169
H 16 1.9763 2.2160 1.4537 2.9537 1.9696 3.6765
H 17 3.1609 1.4537 1.4537 3.5404 3.9407 4.5404
H 18 1.4157 1.8744 3.3268 0.6200 2.2901 1.4158
H 19 1.4158 2.8379 2.8743 2.2901 0.6200 2.6200
H 20 2.2900 3.4493 4.7469 1.4158 2.6200 0.6200
H 21 2.2901 4.0544 4.4416 2.6200 1.4158 2.2901
H 22 3.3533 5.0794 5.8489 3.1408 2.8292 2.2901
C 13 C 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.0001 0.0000
H 15 2.6655 2.7216 0.0000
H 16 2.9448 3.6729 2.2935 0.0000
H 17 4.8590 5.1140 2.4287 2.7973 0.0000
H 18 2.6200 2.2900 1.0312 3.2195 3.2750 0.0000
H 19 1.4158 2.2901 2.3051 1.5862 3.9467 2.8059
H 20 2.2901 1.4157 2.5086 4.2578 4.8802 1.6200
H 21 0.6200 1.4158 3.2470 3.2062 5.3542 3.2400
H 22 1.8397 1.4158 4.1320 4.7844 6.5032 3.6739
H 19 H 20 H 21 H 22
--------------------------------------------
H 19 0.0000
H 20 3.2400 0.0000
H 21 1.6200 2.8059 0.0000
H 22 3.2380 2.4522 1.7320 0.0000
ATOMIC CHARGES
O 1 -0.2729403334
O 2 -0.2524099157
O 3 -0.5067687706
N 4 -0.2838128409
N 5 -0.2383517800
C 6 0.1265362166
C 7 -0.0181259865
C 8 0.2452808391
C 9 0.3067754339
C 10 -0.0528903098
C 11 -0.0528903098
C 12 -0.0198518143
C 13 -0.0198518143
C 14 0.1168808643
H 15 0.0646033394
H 16 0.1513322572
H 17 0.1591223924
H 18 0.0622125077
H 19 0.0622125077
H 20 0.0654029477
H 21 0.0654029477
H 22 0.2921316215
BOND ANGLES
22 3 14 HO O3 Car 119.997
14 3 22 Car O3 HO 119.997
9 4 6 C2 Nam C3 107.992
4 6 7 Nam C3 Car 125.998
4 6 8 Nam C3 C2 108.001
4 6 15 Nam C3 HC 171.004
16 4 6 HC Nam C3 126.000
4 6 7 Nam C3 Car 125.998
4 6 8 Nam C3 C2 108.001
4 6 15 Nam C3 HC 171.004
6 4 9 C3 Nam C2 107.992
16 4 9 HC Nam C2 126.008
6 4 16 C3 Nam HC 126.000
9 4 16 C2 Nam HC 126.008
9 5 8 C2 Nam C2 108.000
17 5 8 HC Nam C2 126.002
8 5 9 C2 Nam C2 108.000
17 5 9 HC Nam C2 125.997
8 5 17 C2 Nam HC 126.002
9 5 17 C2 Nam HC 125.997
8 6 7 C2 C3 Car 126.001
6 7 10 C3 Car Car 120.001
6 7 11 C3 Car Car 119.998
15 6 7 HC C3 Car 62.998
6 7 10 C3 Car Car 120.001
6 7 11 C3 Car Car 119.998
7 6 8 Car C3 C2 126.001
15 6 8 HC C3 C2 63.003
7 6 15 Car C3 HC 62.998
8 6 15 C2 C3 HC 63.003
11 7 10 Car Car Car 120.001
7 10 12 Car Car Car 120.001
7 10 18 Car Car HC 119.998
10 7 11 Car Car Car 120.001
7 11 13 Car Car Car 119.998
7 11 19 Car Car HC 120.000
18 10 12 HC Car Car 120.002
10 12 14 Car Car Car 120.001
10 12 20 Car Car HC 120.002
12 10 18 Car Car HC 120.002
19 11 13 HC Car Car 120.002
11 13 14 Car Car Car 119.998
11 13 21 Car Car HC 120.002
13 11 19 Car Car HC 120.002
20 12 14 HC Car Car 119.998
14 12 20 Car Car HC 119.998
21 13 14 HC Car Car 120.000
14 13 21 Car Car HC 120.000
TORSION ANGLES
22 3 14 12 179.974
22 3 14 13 0.026
9 4 6 7 179.974
9 4 6 8 0.026
9 4 6 15 0.026
16 4 6 7 0.026
16 4 6 8 179.974
16 4 6 15 179.974
6 4 9 2 179.974
6 4 9 5 0.026
16 4 9 2 0.026
16 4 9 5 179.974
9 5 8 1 179.974
9 5 8 6 0.026
17 5 8 1 0.026
17 5 8 6 179.974
8 5 9 2 179.974
8 5 9 4 0.026
17 5 9 2 0.026
17 5 9 4 179.974
4 6 7 10 179.974
4 6 7 11 0.026
8 6 7 10 0.026
8 6 7 11 179.974
15 6 7 10 0.026
15 6 7 11 179.974
4 6 8 1 179.974
4 6 8 5 0.026
7 6 8 1 0.026
7 6 8 5 179.974
15 6 8 1 0.026
15 6 8 5 179.974
6 7 10 12 179.974
6 7 10 18 0.026
11 7 10 12 0.026
11 7 10 18 179.974
6 7 11 13 179.974
6 7 11 19 0.026
10 7 11 13 0.026
10 7 11 19 179.974
7 10 12 14 0.026
7 10 12 20 179.974
18 10 12 14 179.974
18 10 12 20 0.026
7 11 13 14 0.026
7 11 13 21 179.974
19 11 13 14 179.974
19 11 13 21 0.026
10 12 14 3 179.974
10 12 14 13 0.026
20 12 14 3 0.026
20 12 14 13 179.974
11 13 14 3 179.974
11 13 14 12 0.026
21 13 14 3 0.026
21 13 14 12 179.974
CHIRAL ATOMS
C 6 is chiral: counterclockwise
|