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1-(2-Amino-1,3-thiazol-4-yl)ethanone |
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ID: API-29041 CAS:101258-16-6 Supplier:APIchem SMILES:s1cc(nc1N)C(=O)C ChemMol.com FORMULA: C5H6N2OS
MASS: 142.1789
EXACT MASS: 142.0200838
INTERATOMIC DISTANCES
S 1 O 2 N 3 N 4 C 5 C 6
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S 1 0.0000
O 2 3.3318 0.0000
N 3 1.6180 2.0886 0.0000
N 4 1.7820 3.8542 1.7819 0.0000
C 5 1.6180 1.7321 1.0000 2.5875 0.0000
C 6 2.5876 1.0000 1.7820 3.5201 1.0001 0.0000
C 7 1.0000 2.6767 1.6180 2.5876 0.9999 1.7821
C 8 0.9999 3.0608 1.0000 1.0000 1.6180 2.5876
C 9 3.0608 1.7321 2.6767 4.3154 1.7320 1.0000
H 10 1.4537 2.9537 2.2159 3.1609 1.4537 1.9763
H 11 3.5762 1.5200 2.9585 4.6827 2.1115 1.1766
H 12 3.4685 2.2900 3.2622 4.8468 2.2901 1.6200
H 13 2.5917 2.1114 2.5190 4.0108 1.5201 1.1766
H 14 1.9172 4.4144 2.3266 0.6201 3.0316 4.0025
H 15 2.3266 3.8749 1.9172 0.6200 2.8491 3.6991
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.6180 0.0000
C 9 2.0885 3.3317 0.0000
H 10 0.6200 2.2159 1.9696 0.0000
H 11 2.6369 3.7285 0.6201 2.5750 0.0000
H 12 2.4703 3.8518 0.6200 2.2063 0.8768 0.0000
H 13 1.5937 3.0114 0.6199 1.3774 1.2400 0.8768
H 14 2.8491 1.4158 4.7308 3.3664 5.1430 5.2278
H 15 3.0317 1.4158 4.5737 3.6317 4.8757 5.1390
H 13 H 14 H 15
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H 13 0.0000
H 14 4.3681 0.0000
H 15 4.3399 1.0738 0.0000
ATOMIC CHARGES
S 1 -0.0603690113
O 2 -0.2907203735
N 3 -0.2222621984
N 4 -0.3375055571
C 5 0.1150383063
C 6 0.1787382206
C 7 0.0077096478
C 8 0.1562070263
C 9 0.0001481330
H 10 0.0716727867
H 11 0.0309824793
H 12 0.0309824793
H 13 0.0309824793
H 14 0.1441977909
H 15 0.1441977909
BOND ANGLES
8 1 7 Car S2 Car 108.000
1 7 10 S2 Car HC 125.997
7 1 8 Car S2 Car 108.000
8 3 5 Car Nar Car 107.997
3 5 6 Nar Car C2 125.995
3 5 7 Nar Car Car 108.001
5 3 8 Car Nar Car 107.997
14 4 8 HC Npl Car 119.995
15 4 8 HC Npl Car 120.015
8 4 14 Car Npl HC 119.995
15 4 14 HC Npl HC 119.990
8 4 15 Car Npl HC 120.015
14 4 15 HC Npl HC 119.990
7 5 6 Car Car C2 126.004
5 6 9 Car C2 C3 119.992
6 5 7 C2 Car Car 126.004
5 7 10 Car Car HC 126.002
12 9 11 HC C3 HC 89.993
13 9 11 HC C3 HC 179.974
11 9 12 HC C3 HC 89.993
13 9 12 HC C3 HC 90.006
11 9 13 HC C3 HC 179.974
12 9 13 HC C3 HC 90.006
TORSION ANGLES
8 1 7 5 0.026
8 1 7 10 179.974
7 1 8 3 0.026
7 1 8 4 179.974
8 3 5 6 179.974
8 3 5 7 0.026
5 3 8 1 0.026
5 3 8 4 179.974
14 4 8 1 0.026
14 4 8 3 179.974
15 4 8 1 179.974
15 4 8 3 0.026
3 5 6 2 0.026
3 5 6 9 179.974
7 5 6 2 179.974
7 5 6 9 0.026
3 5 7 1 0.026
3 5 7 10 179.974
6 5 7 1 179.974
6 5 7 10 0.026
2 6 9 11 0.026
2 6 9 12 0.026
2 6 9 13 179.974
5 6 9 11 179.974
5 6 9 12 179.974
5 6 9 13 0.026
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