Geometry & MOs

Info

ID:	335367
PubChem CID:	127254229
Reduced:	NO3C25H33 (1)
Stoich.:	AB3C25D33 (1)
Weight, g/mol:	395.209658
ΔH_f, kcal/mol:	-111.84
Dipole, Da:	2.84
IP(EA), eV:	-8.36(0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CCC3(CCCCC3[C@@H]2C4=C(C=C(C=C4)OC)OC)O

DOS

IR

Vibrations