Geometry & MOs

Info

ID:	165426
PubChem CID:	74547929
Reduced:	O2N3C22H22 (1)
Stoich.:	A2B3C22D22 (1)
Weight, g/mol:	373.240365
ΔH_f, kcal/mol:	-5.91
Dipole, Da:	3.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040619
Charge, e:	1

Chem-info

IUPAC name:

[1-[1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidin-3-yl]piperidin-1-ium-4-yl]methanol

Drug info:

PubChemData

Smile

CC12C[NH+]3CC(C1=O)(CN(C2)C34C5=CC=CC=C5NC4=O)C6=CC=CC=C6

DOS

IR

Vibrations