Geometry & MOs

Info

ID:	37948
PubChem CID:	8025796
Reduced:	FSN2O3H13C17 (1)
Stoich.:	ABC2D3E13F17 (1)
Weight, g/mol:	357.114713
ΔH_f, kcal/mol:	-106.85
Dipole, Da:	4.29
IP(EA), eV:	-8.66(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylpyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)COC(=O)C4=CC=CC=C4F

DOS

IR

Vibrations