Geometry & MOs

Info

ID:	335360
PubChem CID:	127254222
Reduced:	NO4C26H31 (1)
Stoich.:	AB4C26D31 (1)
Weight, g/mol:	425.256609
ΔH_f, kcal/mol:	-129.85
Dipole, Da:	2.31
IP(EA), eV:	-8.58(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC=CC=C4)O)OC

DOS

IR

Vibrations