Geometry & MOs

Info

ID:	170732
PubChem CID:	75271471
Reduced:	FSN4O4H18C23 (1)
Stoich.:	ABC4D4E18F23 (1)
Weight, g/mol:	480.126755
ΔH_f, kcal/mol:	-53.55
Dipole, Da:	0.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920132
Charge, e:	0

Chem-info

IUPAC name:

1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=NOC(=N2)C[N+]3=C4C=CSC4C(=O)N(C3=O)CC5=CC=C(C=C5)F

DOS

IR

Vibrations