Geometry & MOs

Info

ID:	41787
PubChem CID:	8147112
Reduced:	N3O3C23H28 (1)
Stoich.:	A3B3C23D28 (1)
Weight, g/mol:	394.213067
ΔH_f, kcal/mol:	-51.58
Dipole, Da:	10.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.900784
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C[NH+](CCC2=C1)[C@@H](C)C3=NC(=O)C4=CC=CC=C4N3)OCC

DOS

IR

Vibrations