Geometry & MOs

Info

ID:	335387
PubChem CID:	127254249
Reduced:	ClNO5C31H36 (1)
Stoich.:	ABC5D31E36 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-203.64
Dipole, Da:	8.21
IP(EA), eV:	-9.35(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N3CCC4(CCCCC4[C@@H]3C5=CC=C(C=C5)Cl)O

DOS

IR

Vibrations