Geometry & MOs

Info

ID:	398025
PubChem CID:	135031409
Reduced:	O3N5H21C25 (1)
Stoich.:	A3B5C21D25 (1)
Weight, g/mol:	460.04226
ΔH_f, kcal/mol:	88.81
Dipole, Da:	1.78
IP(EA), eV:	-8.41(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-2-(6-bromo-4-oxochromen-3-yl)-1,2-dihydroquinazolin-4-one

Drug info:

PubChemData

Smile

COC1=C(C2=CC=CC=C2C=C1)N=NC3=CC=C(C=C3)OC4=CC(=CC(=C4)CO)CN=[N+]=[N-]

DOS

IR

Vibrations