Geometry & MOs

Info

ID:	195746
PubChem CID:	78729901
Reduced:	N3O4C19H22 (1)
Stoich.:	A3B4C19D22 (1)
Weight, g/mol:	407.221379
ΔH_f, kcal/mol:	-75.16
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.140520
Charge, e:	1

Chem-info

IUPAC name:

(7-chloro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

Drug info:

PubChemData

Smile

CC[NH+](CC1=CC(=C(O1)C)C(=O)OC)CC2=NC(=O)C3C=CC=CC3=N2

DOS

IR

Vibrations