Geometry & MOs

Info

ID:	143984
PubChem CID:	53292050
Reduced:	SN3O5C13H14 (1)
Stoich.:	AB3C5D13E14 (1)
Weight, g/mol:	499.147373
ΔH_f, kcal/mol:	-105.4
Dipole, Da:	4.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.798720
Charge, e:	1

Chem-info

IUPAC name:

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)OCO2)SC3=[N+](NOC3=O)C

DOS

IR

Vibrations