Geometry & MOs

Info

ID:	14036
PubChem CID:	402021
Reduced:	ISN4O5H13C21 (1)
Stoich.:	ABC4D5E13F21 (1)
Weight, g/mol:	559.96514
ΔH_f, kcal/mol:	58.66
Dipole, Da:	0.56
IP(EA), eV:	-9.28(-2.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-2-(2,4-dinitrophenyl)sulfanyl-6-iodoquinazolin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=O)C3=C(C=CC(=C3)I)N=C2SC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations