Geometry & MOs

Info

ID:	167075
PubChem CID:	74777167
Reduced:	FON2C21H30 (1)
Stoich.:	ABC2D21E30 (1)
Weight, g/mol:	387.188409
ΔH_f, kcal/mol:	-66.99
Dipole, Da:	4.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752311
Charge, e:	1

Chem-info

IUPAC name:

1-[(2,3-difluorophenyl)methyl]-3-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)piperidin-2-one

Drug info:

PubChemData

Smile

C1CCC(C1)C[NH+]2CCC3(C2)CCCN(C3=O)CC4=CC=C(C=C4)F

DOS

IR

Vibrations