Geometry & MOs

Info

ID:	165742
PubChem CID:	74590240
Reduced:	O2N4C23H35 (1)
Stoich.:	A2B4C23D35 (1)
Weight, g/mol:	352.163672
ΔH_f, kcal/mol:	-55.18
Dipole, Da:	4.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.156356
Charge, e:	1

Chem-info

IUPAC name:

[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl-[(2,3,6-trifluorophenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC2=C1C=CC(=N2)C[NH+]3CCN(C(C3)CCO)CC(C)(C)C

DOS

IR

Vibrations