Geometry & MOs

Info

ID:	335285
PubChem CID:	127254146
Reduced:	NO4C27H33 (1)
Stoich.:	AB4C27D33 (1)
Weight, g/mol:	451.235873
ΔH_f, kcal/mol:	-131.15
Dipole, Da:	5.09
IP(EA), eV:	-8.53(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1[C@H]2C3CCCCC3(CCN2C(=O)/C=C/C4=CC=C(C=C4)OC)O

DOS

IR

Vibrations