Geometry & MOs

Info

ID:	164545
PubChem CID:	74414799
Reduced:	FN2O2C18H26 (1)
Stoich.:	AB2C2D18E26 (1)
Weight, g/mol:	345.209065
ΔH_f, kcal/mol:	-101.23
Dipole, Da:	3.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.057397
Charge, e:	1

Chem-info

IUPAC name:

5-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]-2-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COCC(=O)N1CCC2(C1)CCC[NH+](C2)CC3=CC=CC=C3F

DOS

IR

Vibrations