Geometry & MOs

Info

ID:	132842
PubChem CID:	51430552
Reduced:	ON2C7H7 (3)
Stoich.:	AB2C7D7 (3)
Weight, g/mol:	349.021778
ΔH_f, kcal/mol:	9.83
Dipole, Da:	5.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.849897
Charge, e:	-1

Chem-info

IUPAC name:

5-cyano-6-(cyanomethylsulfanyl)-3-(4-phenyl-1,3-thiazol-2-yl)pyridin-2-olate

Drug info:

PubChemData

Smile

CCC1=CC(=NC(=N1)N2C(=CC(=N2)C)NC(=O)[C@@H]3CC(=O)N(C3)C4=CC=CC=C4)[O-]

DOS

IR

Vibrations