Geometry & MOs

Info

ID:	142040
PubChem CID:	52971120
Reduced:	SO3N4C22H31 (1)
Stoich.:	AB3C4D22E31 (1)
Weight, g/mol:	407.154172
ΔH_f, kcal/mol:	-105.62
Dipole, Da:	1.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.895314
Charge, e:	1

Chem-info

IUPAC name:

N-(4-methylphenyl)-2-[[2-oxo-1-(pyridin-2-ylmethyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-1-ium-4-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CN(C)CCC[N+]1=C2CCCCC2=C(NC1=O)SCC(=O)NC3=CC=C(C=C3)OC

DOS

IR

Vibrations