Geometry & MOs

Info

ID:	36819
PubChem CID:	8013311
Reduced:	ClSN2O3C18H21 (1)
Stoich.:	ABC2D3E18F21 (1)
Weight, g/mol:	399.168188
ΔH_f, kcal/mol:	-87.35
Dipole, Da:	4.97
IP(EA), eV:	-8.92(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

Drug info:

PubChemData

Smile

CN(C(=O)COC(=O)C1=C(C=CC(=C1)SC)Cl)C2(CCCCC2)C#N

DOS

IR

Vibrations