Geometry & MOs

Info

ID:	193636
PubChem CID:	78416580
Reduced:	ON3C25H27 (1)
Stoich.:	AB3C25D27 (1)
Weight, g/mol:	527.95072
ΔH_f, kcal/mol:	82.05
Dipole, Da:	5.68
IP(EA), eV:	-8.67(-2.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,8-dibromo-3-(2-methoxyphenyl)-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C2NC3=CC(=C)C=CC3=N2)C#N)C=C(C1=O)C(C)(C)C

DOS

IR

Vibrations