Geometry & MOs

Info

ID:	85820
PubChem CID:	49879570
Reduced:	ClO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	394.087778
ΔH_f, kcal/mol:	-3.33
Dipole, Da:	3.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750022
Charge, e:	-1

Chem-info

IUPAC name:

2-(4-chlorophenyl)-N-(2-ethylphenyl)quinazolin-4-amine;chloride

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OCCCCN2C3=CC=CC=C3N=C2CCCNC=O.[Cl-]

DOS

IR

Vibrations