Geometry & MOs

Info

ID:	71767
PubChem CID:	48415354
Reduced:	ClON4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	342.149204
ΔH_f, kcal/mol:	54.89
Dipole, Da:	5.1
IP(EA), eV:	-8.8(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-but-3-ynylpiperazin-1-yl)-2-oxoethyl]-6-fluoroquinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)C1=C(C=NN1C2=CC(=CC=C2)Cl)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations