Geometry & MOs

Info

ID:	170719
PubChem CID:	75271406
Reduced:	SN4O4H17C22 (1)
Stoich.:	AB4C4D17E22 (1)
Weight, g/mol:	447.112701
ΔH_f, kcal/mol:	1.01
Dipole, Da:	1.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921590
Charge, e:	1

Chem-info

IUPAC name:

3-(3-methoxyphenyl)-1-[[3-(3-methylphenyl)-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(=C1)N2C(=O)C3C(=[N+](C2=O)CC4=NC(=NO4)C5=CC=CC=C5)C=CS3

DOS

IR

Vibrations