Geometry & MOs

Info

ID:	54299
PubChem CID:	16961620
Reduced:	ClN3O6H18C25 (1)
Stoich.:	AB3C6D18E25 (1)
Weight, g/mol:	406.073576
ΔH_f, kcal/mol:	-75.92
Dipole, Da:	4.49
IP(EA), eV:	-9.23(-2.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5-methylpyridin-2-yl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]sulfanylquinazolin-4-one

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3NC(=O)C4=C(C=C(C=C4)[N+](=O)[O-])Cl

DOS

IR

Vibrations