Geometry & MOs

Info

ID:	195818
PubChem CID:	78734817
Reduced:	SN2O5C20H22 (1)
Stoich.:	AB2C5D20E22 (1)
Weight, g/mol:	415.96704
ΔH_f, kcal/mol:	-128.74
Dipole, Da:	8.02
IP(EA), eV:	-8.41(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,8-dibromo-2-[(4-methylpiperazin-1-yl)methyl]-8H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C(=C1NC2C(C(=C(S2)C)C)C(=O)N1)C=C3C=CC(=O)C(=C3)OC

DOS

IR

Vibrations