Geometry & MOs

Info

ID:	335419
PubChem CID:	127254281
Reduced:	NO7C29H37 (1)
Stoich.:	AB7C29D37 (1)
Weight, g/mol:	391.214744
ΔH_f, kcal/mol:	-238.21
Dipole, Da:	1.93
IP(EA), eV:	-8.59(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations