Geometry & MOs

Info

ID:	41782
PubChem CID:	8147107
Reduced:	ClN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	413.150619
ΔH_f, kcal/mol:	-58.5
Dipole, Da:	10.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892646
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C[NH+](CCC2=C1)CC3=NC(=O)C4=C(N3)C=C(C=C4)Cl)OCC

DOS

IR

Vibrations