Geometry & MOs

Info

ID:	170729
PubChem CID:	75271468
Reduced:	FSO3N4H16C22 (1)
Stoich.:	ABC3D4E16F22 (1)
Weight, g/mol:	453.083293
ΔH_f, kcal/mol:	-15.49
Dipole, Da:	1.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920999
Charge, e:	1

Chem-info

IUPAC name:

3-[(4-fluorophenyl)methyl]-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NOC(=N2)C[N+]3=C4C=CSC4C(=O)N(C3=O)CC5=CC=C(C=C5)F

DOS

IR

Vibrations