Geometry & MOs

Info

ID:	184820
PubChem CID:	77213968
Reduced:	NSO2F5H24C30 (1)
Stoich.:	ABC2D5E24F30 (1)
Weight, g/mol:	388.086862
ΔH_f, kcal/mol:	-236.22
Dipole, Da:	3.29
IP(EA), eV:	-8.93(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(pyridin-2-ylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCC(C(=O)O)NC(C4=C(C=C(C=C4)F)F)C(F)(F)F

DOS

IR

Vibrations