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2-Amino-3-cyano-4-chlorothiophene-5-carboxaldehyde |
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ID: API-28773 CAS:104366-23-6 Supplier:APIchem SMILES:Clc1c(c(sc1C=O)N)C#N ChemMol.com FORMULA: C6H3ClN2OS
MASS: 186.6188
EXACT MASS: 185.9654614
INTERATOMIC DISTANCES
Cl 1 S 2 O 3 N 4 N 5 C 6
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Cl 1 0.0000
S 2 2.5877 0.0000
O 3 3.1718 2.0886 0.0000
N 4 3.5201 1.7819 3.8542 0.0000
N 5 2.8794 3.5740 5.3053 2.8793 0.0000
C 6 1.7820 1.6181 3.3318 1.7820 2.0000 0.0000
C 7 2.5876 1.0000 3.0608 0.9999 2.7113 1.0000
C 8 1.7820 1.0000 1.7320 2.5875 3.5740 1.6180
C 9 1.0000 1.6181 2.6767 2.5876 2.7113 1.0000
C 10 2.1756 1.7820 1.0000 3.5201 4.4819 2.5876
C 11 2.1756 2.5877 4.3155 2.1756 1.0000 1.0000
H 12 4.0025 1.9172 3.8749 0.6200 3.4910 2.3266
H 13 3.6991 2.3266 4.4144 0.6201 2.5228 1.9172
H 14 2.0050 2.3266 1.4158 4.0024 4.6097 2.8491
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.6180 0.0000
C 9 1.6180 1.0000 0.0000
C 10 2.5876 1.0000 1.7821 0.0000
C 11 1.7820 2.5876 1.7820 3.5202 0.0000
H 12 1.4158 2.8491 3.0317 3.6991 2.7929 0.0000
H 13 1.4158 3.0317 2.8491 4.0025 2.0050 1.0738
H 14 3.0317 1.4158 1.9172 0.6200 3.6991 4.2348
H 13 H 14
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H 13 0.0000
H 14 4.4416 0.0000
ATOMIC CHARGES
Cl 1 -0.0808785725
S 2 -0.0686378889
O 3 -0.2951020860
N 4 -0.3515466608
N 5 -0.1907454226
C 6 0.0985640022
C 7 0.0825835335
C 8 0.0726519544
C 9 0.0774248307
C 10 0.1582437364
C 11 0.1030481035
H 12 0.1428281969
H 13 0.1428281969
H 14 0.1087380763
BOND ANGLES
8 2 7 Car S2 Car 107.997
7 2 8 Car S2 Car 107.997
2 8 9 S2 Car Car 108.003
2 8 10 S2 Car C2 126.000
12 4 7 HC Npl Car 120.010
13 4 7 HC Npl Car 120.000
7 4 12 Car Npl HC 120.010
13 4 12 HC Npl HC 119.990
7 4 13 Car Npl HC 120.000
12 4 13 HC Npl HC 119.990
9 6 7 Car Car Car 107.998
11 6 7 C1 Car Car 126.000
7 6 9 Car Car Car 107.998
11 6 9 C1 Car Car 126.001
7 6 11 Car Car C1 126.000
9 6 11 Car Car C1 126.001
10 8 9 C2 Car Car 125.997
9 8 10 Car Car C2 125.997
8 10 14 Car C2 HC 119.996
TORSION ANGLES
8 2 7 4 179.974
8 2 7 6 0.026
7 2 8 9 0.026
7 2 8 10 179.974
12 4 7 2 0.026
12 4 7 6 179.974
13 4 7 2 179.974
13 4 7 6 0.026
9 6 7 2 0.026
9 6 7 4 179.974
11 6 7 2 179.974
11 6 7 4 0.026
7 6 9 1 179.974
7 6 9 8 0.026
11 6 9 1 0.026
11 6 9 8 179.974
7 6 11 5 180.000
9 6 11 5 180.000
2 8 9 1 179.974
2 8 9 6 0.026
10 8 9 1 0.026
10 8 9 6 179.974
2 8 10 3 0.026
2 8 10 14 179.974
9 8 10 3 179.974
9 8 10 14 0.026
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