Geometry & MOs

Info

ID:	71157
PubChem CID:	48414371
Reduced:	O2N4C19H32 (1)
Stoich.:	A2B4C19D32 (1)
Weight, g/mol:	416.08479
ΔH_f, kcal/mol:	-70.87
Dipole, Da:	2.09
IP(EA), eV:	-8.89(0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-bromo-3-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCCNC(=O)NC2CCCCC2

DOS

IR

Vibrations