|
2-Chlorobenzothiazo-6-amine |
|
|
|
ID: API-45679 CAS:2406-90-8 Supplier:APIchem SMILES:s1c(nc2c1cc(cc2)N)Cl ChemMol.com FORMULA: C7H5ClN2S
MASS: 184.6460
EXACT MASS: 183.9861968
INTERATOMIC DISTANCES
S 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
S 1 0.0000
C 2 1.5230 0.0000
N 3 2.4643 1.5231 0.0000
C 4 2.4643 2.4643 1.5231 0.0000
C 5 1.5230 2.4643 2.4643 1.5230 0.0000
C 6 3.9051 3.9667 2.7827 1.5230 2.6379 0.0000
C 7 4.5468 5.0395 4.1134 2.6379 3.0460 1.5230
C 8 4.1134 5.0395 4.5468 3.0460 2.6379 2.6379
C 9 2.7827 3.9667 3.9051 2.6379 1.5230 3.0460
Cl 10 2.7140 1.5230 2.7140 3.9410 3.9410 5.4047
N 11 5.4132 6.4821 6.0671 4.5690 4.0295 4.0295
C 7 C 8 C 9 Cl 10 N 11
-------------------------------------------------------
C 7 0.0000
C 8 1.5230 0.0000
C 9 2.6379 1.5230 0.0000
Cl 10 6.5490 6.5490 5.4047 0.0000
N 11 2.6379 1.5230 2.6379 7.9705 0.0000
ATOMIC CHARGES
S 1 -0.0550899652
C 2 0.1682275584
N 3 -0.2269416228
C 4 0.0889346496
C 5 0.0506602553
C 6 0.0210409820
C 7 0.0196338213
C 8 0.0896879110
C 9 0.0261092689
Cl 10 -0.0542235219
N 11 -0.1280393364
BOND ANGLES
5 1 2 Car S2 Car 108.002
1 2 3 S2 Car Nar 108.001
1 2 10 S2 Car Cl 126.001
10 2 3 Cl Car Nar 125.999
2 3 4 Car Nar Car 107.997
6 4 5 Car Car Car 119.999
4 5 9 Car Car Car 119.999
2 1 5 Car S2 Car 108.002
1 5 9 S2 Car Car 132.002
11 8 9 Npl Car Car 120.000
5 4 6 Car Car Car 119.999
4 6 7 Car Car Car 120.000
3 2 10 Nar Car Cl 125.999
9 8 11 Car Car Npl 120.000
TORSION ANGLES
5 1 2 3 0.026
5 1 2 10 179.974
1 2 3 4 0.026
10 2 3 4 179.974
2 3 4 5 0.026
2 3 4 6 179.974
3 4 5 1 0.026
3 4 5 9 179.974
6 4 5 1 179.974
6 4 5 9 0.026
2 1 5 4 0.026
2 1 5 9 179.974
4 6 7 8 0.026
6 7 8 9 0.026
6 7 8 11 179.974
7 8 9 5 0.026
11 8 9 5 179.974
4 5 9 8 0.026
1 5 9 8 179.974
3 4 6 7 179.974
5 4 6 7 0.026
|