Geometry & MOs

Info

ID:	192241
PubChem CID:	78248329
Reduced:	SN3O4C20H22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	441.08398
ΔH_f, kcal/mol:	-120.71
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768907
Charge, e:	1

Chem-info

IUPAC name:

3-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)C3C4=C(CCCCC4)SC3=[N+](C2=O)CC(=O)N

DOS

IR

Vibrations