Geometry & MOs

Info

ID:	335380
PubChem CID:	127254242
Reduced:	NO2C24H31 (1)
Stoich.:	AB2C24D31 (1)
Weight, g/mol:	495.262088
ΔH_f, kcal/mol:	-68.4
Dipole, Da:	3.15
IP(EA), eV:	-8.37(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CCC3(CCCCC3[C@@H]2C4=CC=CC=C4OC)O

DOS

IR

Vibrations