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Dichloro-5-ethyl-5-methylhydantoin |
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ID: API-30050 CAS:89415-87-2 Supplier:APIchem SMILES:ClN1C(CC)(C(=O)N(Cl)C1=O)C ChemMol.com FORMULA: C6H8Cl2N2O2
MASS: 211.0459
EXACT MASS: 209.9962829
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 O 4 N 5 N 6
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Cl 1 0.0000
Cl 2 3.5201 0.0000
O 3 3.5201 2.1756 0.0000
O 4 2.1756 2.1756 3.5202 0.0000
N 5 1.0000 2.5876 2.5876 1.7820 0.0000
N 6 2.5876 1.0000 1.7820 1.7821 1.6180 0.0000
C 7 1.7820 2.5876 1.7819 2.5876 1.0000 1.6180
C 8 1.5992 3.5740 2.5876 3.1963 1.4142 2.5876
C 9 2.5876 1.7820 1.0000 2.5876 1.6180 1.0000
C 10 2.5876 3.1962 1.5992 3.5741 1.9754 2.3495
C 11 1.7820 1.7819 2.5876 1.0001 1.0000 0.9999
C 12 2.5492 4.2636 2.7880 4.1702 2.3941 3.3317
H 13 0.9807 3.4330 2.8517 2.7118 0.9736 2.4337
H 14 1.5783 4.1315 3.2012 3.5036 1.7679 3.1347
H 15 2.3489 3.6609 2.2160 3.7118 1.9756 2.7436
H 16 3.1436 3.6609 1.7828 4.1888 2.5895 2.8851
H 17 2.9398 2.7925 0.9864 3.5409 2.1609 2.0692
H 18 2.4705 4.6960 3.3713 4.3360 2.5632 3.7284
H 19 3.1538 4.7469 3.0733 4.7794 3.0083 3.8517
H 20 2.7681 3.8823 2.2247 4.0926 2.3796 3.0114
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 0.9999 1.9754 0.0000
C 10 1.0000 1.1756 1.4142 0.0000
C 11 1.6180 2.3495 1.6180 2.5876 0.0000
C 12 1.7320 1.0000 2.5135 1.1940 3.2769 0.0000
H 13 1.0813 0.6200 2.0601 1.6671 1.9713 1.5968
H 14 1.5968 0.6199 2.5866 1.7248 2.7609 1.0812
H 15 1.1766 0.7662 1.9037 0.6200 2.7748 0.6107
H 16 1.6200 1.6197 1.9037 0.6200 3.1981 1.2058
H 17 1.1766 1.7163 1.0698 0.6200 2.5417 1.8019
H 18 2.1115 1.1765 2.9981 1.7725 3.5222 0.6200
H 19 2.2901 1.6200 2.9698 1.5675 3.8701 0.6200
H 20 1.5200 1.1766 2.1013 0.6916 3.1367 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 1.3701 1.1880 0.0000
H 16 2.1867 2.0598 0.8769 0.0000
H 17 2.1095 2.3036 1.2400 0.8767 0.0000
H 18 1.6343 0.8924 1.1563 1.8248 2.3906 0.0000
H 19 2.2128 1.6309 1.1156 1.3166 2.1067 0.8768
H 20 1.7881 1.5200 0.4216 0.5890 1.2441 1.2400
H 19 H 20
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H 19 0.0000
H 20 0.8768 0.0000
ATOMIC CHARGES
Cl 1 0.0062889405
Cl 2 0.0129811757
O 3 -0.2715160753
O 4 -0.2494647692
N 5 -0.1819083703
N 6 -0.1305280070
C 7 0.1292762961
C 8 -0.0245675888
C 9 0.2619792517
C 10 -0.0335570718
C 11 0.3403837311
C 12 -0.0628368310
H 13 0.0288320396
H 14 0.0288320396
H 15 0.0255461723
H 16 0.0255461723
H 17 0.0255461723
H 18 0.0230555741
H 19 0.0230555741
H 20 0.0230555741
BOND ANGLES
11 5 7 C2 Nam C3 107.997
5 7 8 Nam C3 C3 89.997
5 7 9 Nam C3 C2 108.001
5 7 10 Nam C3 C3 161.997
7 5 11 C3 Nam C2 107.997
11 6 9 C2 Nam C2 108.000
9 6 11 C2 Nam C2 108.000
9 7 8 C2 C3 C3 162.002
7 8 12 C3 C3 C3 119.994
7 8 13 C3 C3 HC 80.001
7 8 14 C3 C3 HC 160.005
10 7 8 C3 C3 C3 72.000
7 8 12 C3 C3 C3 119.994
7 8 13 C3 C3 HC 80.001
7 8 14 C3 C3 HC 160.005
8 7 9 C3 C3 C2 162.002
10 7 9 C3 C3 C2 90.002
8 7 10 C3 C3 C3 72.000
7 10 15 C3 C3 HC 89.992
7 10 16 C3 C3 HC 179.974
7 10 17 C3 C3 HC 89.996
9 7 10 C2 C3 C3 90.002
7 10 15 C3 C3 HC 89.992
7 10 16 C3 C3 HC 179.974
7 10 17 C3 C3 HC 89.996
13 8 12 HC C3 C3 160.005
8 12 18 C3 C3 HC 89.995
8 12 19 C3 C3 HC 179.974
8 12 20 C3 C3 HC 90.005
14 8 12 HC C3 C3 80.002
8 12 18 C3 C3 HC 89.995
8 12 19 C3 C3 HC 179.974
8 12 20 C3 C3 HC 90.005
12 8 13 C3 C3 HC 160.005
14 8 13 HC C3 HC 80.004
12 8 14 C3 C3 HC 80.002
13 8 14 HC C3 HC 80.004
16 10 15 HC C3 HC 90.012
17 10 15 HC C3 HC 179.974
15 10 16 HC C3 HC 90.012
17 10 16 HC C3 HC 90.000
15 10 17 HC C3 HC 179.974
16 10 17 HC C3 HC 90.000
19 12 18 HC C3 HC 90.000
20 12 18 HC C3 HC 179.974
18 12 19 HC C3 HC 90.000
20 12 19 HC C3 HC 90.000
18 12 20 HC C3 HC 179.974
19 12 20 HC C3 HC 90.000
TORSION ANGLES
1 5 7 8 0.026
1 5 7 9 179.974
1 5 7 10 0.026
11 5 7 8 179.974
11 5 7 9 0.026
11 5 7 10 179.974
1 5 11 4 0.026
1 5 11 6 179.974
7 5 11 4 179.974
7 5 11 6 0.026
2 6 9 3 0.026
2 6 9 7 179.974
11 6 9 3 179.974
11 6 9 7 0.026
2 6 11 4 0.026
2 6 11 5 179.974
9 6 11 4 179.974
9 6 11 5 0.026
5 7 8 12 179.974
5 7 8 13 0.026
5 7 8 14 0.026
9 7 8 12 0.026
9 7 8 13 179.974
9 7 8 14 179.974
10 7 8 12 0.026
10 7 8 13 179.974
10 7 8 14 179.974
5 7 9 3 179.974
5 7 9 6 0.026
8 7 9 3 0.026
8 7 9 6 179.974
10 7 9 3 0.026
10 7 9 6 179.974
5 7 10 15 0.026
5 7 10 16 179.974
5 7 10 17 179.974
8 7 10 15 0.026
8 7 10 16 179.974
8 7 10 17 179.974
9 7 10 15 179.974
9 7 10 16 0.026
9 7 10 17 0.026
7 8 12 18 179.974
7 8 12 19 179.974
7 8 12 20 0.026
13 8 12 18 0.026
13 8 12 19 0.026
13 8 12 20 179.974
14 8 12 18 0.026
14 8 12 19 0.026
14 8 12 20 179.974
CHIRAL ATOMS
C 7 is chiral: counterclockwise
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