Geometry & MOs

Info

ID:	441796
PubChem CID:	135244860
Reduced:	PSCl2N2O4C24H24 (1)
Stoich.:	ABC2D2E4F24G24 (1)
Weight, g/mol:	334.100354
ΔH_f, kcal/mol:	-120.19
Dipole, Da:	7.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757299
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)ethyl]aniline

Drug info:

PubChemData

Smile

CN1CC(C2=C(C1)C(=CC(=C2)Cl)Cl)C3=CC=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)C[P+](=O)O

DOS

IR

Vibrations