Geometry & MOs

Info

ID:	141669
PubChem CID:	52911705
Reduced:	NCl2O4H21C27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	273.209264
ΔH_f, kcal/mol:	-97.51
Dipole, Da:	0.53
IP(EA), eV:	-8.59(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,4aS,8aR)-4-(1-phenylethylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

Drug info:

PubChemData

Smile

CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=CC=C3C(=O)NC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations