Geometry & MOs

Info

ID:	335228
PubChem CID:	127254089
Reduced:	NO3C20H29 (1)
Stoich.:	AB3C20D29 (1)
Weight, g/mol:	381.230394
ΔH_f, kcal/mol:	-141.02
Dipole, Da:	4.44
IP(EA), eV:	-8.95(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC2(CCCCC2[C@@H]1C3=CC=C(C=C3)OC)O

DOS

IR

Vibrations