Geometry & MOs

Info

ID:	302458
PubChem CID:	124361813
Reduced:	ClNSO6C25H28 (1)
Stoich.:	ABCD6E25F28 (1)
Weight, g/mol:	485.257751
ΔH_f, kcal/mol:	-225.48
Dipole, Da:	9.04
IP(EA), eV:	-9.16(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone

Drug info:

PubChemData

Smile

CCCCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OC(=O)[C@@H](C(C)C)NS(=O)(=O)C3=CC=C(C=C3)C

DOS

IR

Vibrations