Geometry & MOs

Info

ID:	71483
PubChem CID:	48414941
Reduced:	F2N2O3C17H20 (1)
Stoich.:	A2B2C3D17E20 (1)
Weight, g/mol:	338.174276
ΔH_f, kcal/mol:	-147.82
Dipole, Da:	4.92
IP(EA), eV:	-9.0(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)N2CCN(CC2)CCC#C)OC(F)F

DOS

IR

Vibrations