Geometry & MOs

Info

ID:	139972
PubChem CID:	52625040
Reduced:	ClN2O3C23H30 (1)
Stoich.:	AB2C3D23E30 (1)
Weight, g/mol:	416.18667
ΔH_f, kcal/mol:	-77.62
Dipole, Da:	3.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.065847
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methyl-propan-2-ylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Drug info:

PubChemData

Smile

CC(C)[NH+](CC1=CC(=CC=C1)Cl)CC(=O)N2CCC3=CC(=C(C=C3C2)OC)OC

DOS

IR

Vibrations