Geometry & MOs

Info

ID:	158115
PubChem CID:	56463006
Reduced:	SN2O3C24H28 (1)
Stoich.:	AB2C3D24E28 (1)
Weight, g/mol:	398.176106
ΔH_f, kcal/mol:	-82.23
Dipole, Da:	4.4
IP(EA), eV:	-8.71(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-chlorophenyl)ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

COCCN(C1=NC2=CC=CC=C2S1)C(=O)CCC3=CC(=CC=C3)OC4CCCC4

DOS

IR

Vibrations