Geometry & MOs

Info

ID:	170860
PubChem CID:	75287032
Reduced:	N3O3C22H24 (1)
Stoich.:	A3B3C22D24 (1)
Weight, g/mol:	465.250181
ΔH_f, kcal/mol:	-84.6
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.056414
Charge, e:	1

Chem-info

IUPAC name:

1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(3-methylbutyl)-4aH-quinazolin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

CCCN1C(=O)C2C=CC=CC2=[N+](C1=O)CC(=O)NC3=CC4=C(CCC4)C=C3

DOS

IR

Vibrations