Geometry & MOs

Info

ID:	83770
PubChem CID:	49861227
Reduced:	ClN3O4C9H12 (1)
Stoich.:	AB3C4D9E12 (1)
Weight, g/mol:	400.191756
ΔH_f, kcal/mol:	-123.64
Dipole, Da:	7.4
IP(EA), eV:	-9.34(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,4R)-3-hydroxy-4-(4-phenylpiperidin-1-yl)piperidin-1-yl]-phenylmethanone;hydrochloride

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N=C(N)NO)OCC(=O)O.Cl

DOS

IR

Vibrations