Geometry & MOs

Info

ID:	176225
PubChem CID:	76013487
Reduced:	FSN2O4H14C20 (1)
Stoich.:	ABC2D4E14F20 (1)
Weight, g/mol:	436.113116
ΔH_f, kcal/mol:	-105.38
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.940017
Charge, e:	1

Chem-info

IUPAC name:

3-(3-fluorophenyl)-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C[N+]3=C4C=CSC4C(=O)N(C3=O)C5=CC(=CC=C5)F

DOS

IR

Vibrations