Geometry & MOs

Info

ID:	143975
PubChem CID:	53290178
Reduced:	SN4O7H25C29 (1)
Stoich.:	AB4C7D25E29 (1)
Weight, g/mol:	438.099791
ΔH_f, kcal/mol:	-73.67
Dipole, Da:	8.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.250801
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[N+]2=C(C(=O)ON2)C(=O)CSC3=N/C(=C/C4=C(C(=CC=C4)OC)OC)/C(=O)N3C5=CC=CC=C5

DOS

IR

Vibrations