Geometry & MOs

Info

ID:	170728
PubChem CID:	75271467
Reduced:	SN4O4H21C24 (1)
Stoich.:	AB4C4D21E24 (1)
Weight, g/mol:	435.092715
ΔH_f, kcal/mol:	-6.61
Dipole, Da:	1.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920206
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=NOC(=N2)C[N+]3=C4C=CSC4C(=O)N(C3=O)CCC5=CC=CC=C5

DOS

IR

Vibrations