Geometry & MOs

Info

ID:	151066
PubChem CID:	53790763
Reduced:	N3O4H21C24 (1)
Stoich.:	A3B4C21D24 (1)
Weight, g/mol:	406.002635
ΔH_f, kcal/mol:	16.97
Dipole, Da:	5.45
IP(EA), eV:	-9.21(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C(C(C1C2=CC(=CC=C2)[N+](=O)[O-])C#N)C)C=CC3=CC=CC=C3

DOS

IR

Vibrations