Geometry & MOs

Info

ID:	54679
PubChem CID:	17389088
Reduced:	SF3N3O4H12C17 (1)
Stoich.:	AB3C3D4E12F17 (1)
Weight, g/mol:	445.084475
ΔH_f, kcal/mol:	-253.67
Dipole, Da:	2.71
IP(EA), eV:	-8.99(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-(6-amino-3,5-dicyano-4-phenylpyridin-2-yl)sulfanylacetyl]amino]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=N1)SCC(=O)NC2=CC(=C(C=C2)O)C(=O)O)C#N)C(F)(F)F

DOS

IR

Vibrations