Geometry & MOs

Info

ID:	167619
PubChem CID:	74848499
Reduced:	N3O4H22C24 (1)
Stoich.:	A3B4C22D24 (1)
Weight, g/mol:	338.127144
ΔH_f, kcal/mol:	-80.04
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050088
Charge, e:	1

Chem-info

IUPAC name:

2-(7-chloro-2,4-dioxo-3-propyl-4aH-quinazolin-1-ium-1-yl)-N-propylacetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)C[N+]2=C3C=CC=CC3C(=O)N(C2=O)C4=CC(=CC=C4)OC

DOS

IR

Vibrations