Geometry & MOs

Info

ID:	335339
PubChem CID:	127254201
Reduced:	NO2C16H23 (1)
Stoich.:	AB2C16D23 (1)
Weight, g/mol:	433.261694
ΔH_f, kcal/mol:	-85.81
Dipole, Da:	2.69
IP(EA), eV:	-8.68(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2)O

DOS

IR

Vibrations