Geometry & MOs

Info

ID:	194890
PubChem CID:	78603899
Reduced:	N3O4C21H22 (1)
Stoich.:	A3B4C21D22 (1)
Weight, g/mol:	390.226705
ΔH_f, kcal/mol:	-102.97
Dipole, Da:	3.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.053628
Charge, e:	2

Chem-info

IUPAC name:

2-(2,4-dioxo-3-propan-2-yl-4aH-quinazolin-1-ium-1-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C(=O)C3C=CC=CC3=[N+](C2=O)CC(=O)N4CCCC4

DOS

IR

Vibrations