Geometry & MOs

Info

ID:	54788
PubChem CID:	17389277
Reduced:	SN2O2H16C26 (1)
Stoich.:	AB2C2D16E26 (1)
Weight, g/mol:	324.104482
ΔH_f, kcal/mol:	70.41
Dipole, Da:	6.34
IP(EA), eV:	-9.59(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R,4S)-5-cyano-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-4-pyridin-4-yl-3,4-dihydro-1H-pyridine-6-thiolate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=CC=CC=C3N=C2C4=CC5=C(C=C4)S(=O)(=O)C6=CC=CC=C65

DOS

IR

Vibrations