Geometry & MOs

Info

ID:	205097
PubChem CID:	80054979
Reduced:	SN2C13H20 (1)
Stoich.:	AB2C13D20 (1)
Weight, g/mol:	289.057278
ΔH_f, kcal/mol:	16.53
Dipole, Da:	3.37
IP(EA), eV:	-8.84(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-fluoro-2-(pyridin-4-ylsulfanylmethyl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1CCC(C1)NCCCSC2=CC=NC=C2

DOS

IR

Vibrations