Geometry & MOs

Info

ID:	176226
PubChem CID:	76013488
Reduced:	FSN3O3H19C23 (1)
Stoich.:	ABC3D3E19F23 (1)
Weight, g/mol:	379.079076
ΔH_f, kcal/mol:	-88.95
Dipole, Da:	8.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922005
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-(3-fluorophenyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)C2=CC=C(C=C2)C[N+]3=C4C=CSC4C(=O)N(C3=O)C5=CC(=CC=C5)F

DOS

IR

Vibrations