Geometry & MOs

Info

ID:	20976
PubChem CID:	586528
Reduced:	ClSN2O3H13C16 (1)
Stoich.:	ABC2D3E13F16 (1)
Weight, g/mol:	348.033541
ΔH_f, kcal/mol:	-58.8
Dipole, Da:	4.37
IP(EA), eV:	-8.98(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=C1Cl)C)SCC(=O)C2=CC(=C(C=C2)O)O)C#N

DOS

IR

Vibrations