Geometry & MOs

Info

ID:	39925
PubChem CID:	8143219
Reduced:	ClO2N4C22H22 (1)
Stoich.:	AB2C4D22E22 (1)
Weight, g/mol:	408.135304
ΔH_f, kcal/mol:	24.33
Dipole, Da:	10.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017018
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2-chloroquinolin-3-yl)methyl-(2-methoxyethyl)amino]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

COCC[NH+](CC1=CC2=CC=CC=C2N=C1Cl)CC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations