Geometry & MOs

Info

ID:	335314
PubChem CID:	127254176
Reduced:	NO5C21H23 (1)
Stoich.:	AB5C21D23 (1)
Weight, g/mol:	447.240959
ΔH_f, kcal/mol:	-152.12
Dipole, Da:	3.52
IP(EA), eV:	-8.69(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-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

C1CCC2(CCN([C@H](C2C1)C3=CC4=C(C=C3)OCO4)C(=O)C5=CC=CO5)O

DOS

IR

Vibrations