Geometry & MOs

Info

ID:	71230
PubChem CID:	48414486
Reduced:	ON3C18H21 (1)
Stoich.:	AB3C18D21 (1)
Weight, g/mol:	412.211055
ΔH_f, kcal/mol:	53.49
Dipole, Da:	4.85
IP(EA), eV:	-9.02(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(4-but-3-ynylpiperazin-1-yl)-4-oxobutyl]-6,7-dimethoxyquinazolin-4-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCC2=CC=C(C=C2)C#N

DOS

IR

Vibrations