Geometry & MOs

Info

ID:	142042
PubChem CID:	52971275
Reduced:	SN3O4C22H24 (1)
Stoich.:	AB3C4D22E24 (1)
Weight, g/mol:	430.099215
ΔH_f, kcal/mol:	-109.21
Dipole, Da:	3.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.897671
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)NC(=O)CSC2=C3CCCCC3=[N+](C(=O)N2)CC4=CC=CO4

DOS

IR

Vibrations