Geometry & MOs

Info

ID:	41897
PubChem CID:	8147684
Reduced:	OSN3C23H24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	407.141596
ΔH_f, kcal/mol:	49.35
Dipole, Da:	8.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803154
Charge, e:	0

Chem-info

IUPAC name:

2-[[ethyl-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)[C@@H](C1=CC=CC=C1)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations