Geometry & MOs

Info

ID:	71231
PubChem CID:	48414487
Reduced:	N2O2C11H14 (2)
Stoich.:	A2B2C11D14 (2)
Weight, g/mol:	352.189926
ΔH_f, kcal/mol:	-76.2
Dipole, Da:	1.54
IP(EA), eV:	-8.48(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=O)N(C=N2)CCCC(=O)N3CCN(CC3)CCC#C)OC

DOS

IR

Vibrations