Geometry & MOs

Info

ID:	45692
PubChem CID:	10516547
Reduced:	NO2C17H25 (1)
Stoich.:	AB2C17D25 (1)
Weight, g/mol:	275.188529
ΔH_f, kcal/mol:	-81.73
Dipole, Da:	1.95
IP(EA), eV:	-9.03(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,6R,8aS)-2-benzyl-8a-(hydroxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC(=CN1)C/C=C(\C)/CCC=C(C)C

DOS

IR

Vibrations