Geometry & MOs

Info

ID:	71490
PubChem CID:	48414952
Reduced:	ON2C19H26 (1)
Stoich.:	AB2C19D26 (1)
Weight, g/mol:	324.158626
ΔH_f, kcal/mol:	18.83
Dipole, Da:	3.38
IP(EA), eV:	-8.91(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CCCC(C1=CC=CC=C1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations