Geometry & MOs

Info

ID:	133984
PubChem CID:	51622018
Reduced:	SO3N5H27C28 (1)
Stoich.:	AB3C5D27E28 (1)
Weight, g/mol:	393.246593
ΔH_f, kcal/mol:	1.38
Dipole, Da:	6.77
IP(EA), eV:	-8.56(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-1-[(3,4-difluorophenyl)methyl]-4-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

CCN1C=CC(=N1)/C=C/2\C(=O)N3[C@H](C(=C(N=C3S2)C)C(=O)NC4=CC=CC=C4C)C5=CC=C(C=C5)OC

DOS

IR

Vibrations