Geometry & MOs

Info

ID:	135634
PubChem CID:	51907019
Reduced:	N2S2O5C20H22 (1)
Stoich.:	A2B2C5D20E22 (1)
Weight, g/mol:	347.224715
ΔH_f, kcal/mol:	-118.04
Dipole, Da:	0.86
IP(EA), eV:	-8.94(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1-methylpiperazin-1-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C#N)OCC(=O)N(CC2=CC=CS2)[C@H]3CCS(=O)(=O)C3

DOS

IR

Vibrations