Geometry & MOs

Info

ID:	335395
PubChem CID:	127254257
Reduced:	NO5C30H35 (1)
Stoich.:	AB5C30D35 (1)
Weight, g/mol:	331.214744
ΔH_f, kcal/mol:	-188.2
Dipole, Da:	8.03
IP(EA), eV:	-8.86(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2C)OC(C)C(=O)N3CCC4(CCCCC4[C@@H]3C5=CC=CC=C5)O)C

DOS

IR

Vibrations