Geometry & MOs

Info

ID:	41781
PubChem CID:	8147106
Reduced:	ClN2O3C14H15 (1)
Stoich.:	AB2C3D14E15 (1)
Weight, g/mol:	414.158444
ΔH_f, kcal/mol:	-64.69
Dipole, Da:	6.09
IP(EA), eV:	-8.55(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

7-chloro-2-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=NOC(=C1C(=O)NC2=CC(=C(C=C2)OC)Cl)C

DOS

IR

Vibrations