Geometry & MOs

Info

ID:	178646
PubChem CID:	76361868
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	416.196074
ΔH_f, kcal/mol:	-48.09
Dipole, Da:	4.88
IP(EA), eV:	-8.85(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)C=CC(=O)NCCC2=NC3=C(S2)CCCC3

DOS

IR

Vibrations