Geometry & MOs

Info

ID:	167137
PubChem CID:	74785687
Reduced:	OSN7C17H28 (1)
Stoich.:	ABC7D17E28 (1)
Weight, g/mol:	443.25101
ΔH_f, kcal/mol:	47.43
Dipole, Da:	9.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827955
Charge, e:	1

Chem-info

IUPAC name:

2,5-difluoro-N-[[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=NN=NN2CCCC(=O)NC(C)C3=NC=CS3

DOS

IR

Vibrations