|
2-Amino-6-chloropyrazine |
|
|
|
ID: API-9444 CAS:33332-28-4 Supplier:APIchem SMILES:Clc1nc(N)cnc1 ChemMol.com FORMULA: C4H4ClN3
MASS: 129.5477
EXACT MASS: 129.0093748
INTERATOMIC DISTANCES
Cl 1 N 2 N 3 N 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
N 2 1.7320 0.0000
N 3 2.6457 2.0000 0.0000
N 4 3.4641 1.7321 2.6458 0.0000
C 5 2.6457 1.0000 1.7320 1.0001 0.0000
C 6 2.9999 1.7320 1.0000 1.7321 1.0000 0.0000
C 7 1.0000 1.0000 1.7320 2.6458 1.7320 2.0000
C 8 1.7320 1.7320 1.0000 3.0000 2.0000 1.7320
H 9 3.6200 2.2901 1.4158 1.8397 1.4158 0.6201
H 10 1.8397 2.2901 1.4158 3.6201 2.6200 2.2901
H 11 4.0130 2.2901 2.8292 0.6200 1.4158 1.8397
H 12 3.5191 1.8397 3.1408 0.6200 1.4158 2.2901
C 7 C 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
H 9 2.6200 2.2901 0.0000
H 10 1.4158 0.6201 2.8060 0.0000
H 11 3.1408 3.3533 1.7320 3.9666 0.0000
H 12 2.8292 3.3533 2.4522 3.9666 1.0739 0.0000
ATOMIC CHARGES
Cl 1 -0.0603442109
N 2 -0.2179242686
N 3 -0.2568712278
N 4 -0.3418952180
C 5 0.1360930236
C 6 0.0671583194
C 7 0.1493081580
C 8 0.0645062291
H 9 0.0864423263
H 10 0.0860258469
H 11 0.1437505109
H 12 0.1437505109
BOND ANGLES
7 2 5 Car Nar Car 119.999
2 5 6 Nar Car Car 120.001
5 2 7 Car Nar Car 119.999
2 7 8 Nar Car Car 120.001
8 3 6 Car Nar Car 119.999
3 6 9 Nar Car HC 120.002
6 3 8 Car Nar Car 119.999
3 8 10 Nar Car HC 120.002
11 4 5 HC Npl Car 120.000
4 5 6 Npl Car Car 119.998
12 4 5 HC Npl Car 119.998
4 5 6 Npl Car Car 119.998
5 4 11 Car Npl HC 120.000
12 4 11 HC Npl HC 120.002
5 4 12 Car Npl HC 119.998
11 4 12 HC Npl HC 120.002
TORSION ANGLES
7 2 5 4 179.974
7 2 5 6 0.026
5 2 7 1 179.974
5 2 7 8 0.026
8 3 6 5 0.026
8 3 6 9 179.974
6 3 8 7 0.026
6 3 8 10 179.974
11 4 5 2 179.974
11 4 5 6 0.026
12 4 5 2 0.026
12 4 5 6 179.974
2 5 6 3 0.026
2 5 6 9 179.974
4 5 6 3 179.974
4 5 6 9 0.026
1 7 8 3 179.974
1 7 8 10 0.026
2 7 8 3 0.026
2 7 8 10 179.974
|