Geometry & MOs

Info

ID:	41788
PubChem CID:	8147114
Reduced:	N3O3C23H28 (1)
Stoich.:	A3B3C23D28 (1)
Weight, g/mol:	393.205242
ΔH_f, kcal/mol:	-51.88
Dipole, Da:	10.75
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.903188
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-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