Geometry & MOs

Info

ID:	54678
PubChem CID:	17389087
Reduced:	BrSN3O5H20C25 (1)
Stoich.:	ABC3D5E20F25 (1)
Weight, g/mol:	411.050062
ΔH_f, kcal/mol:	-114.17
Dipole, Da:	7.09
IP(EA), eV:	-8.86(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2-[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetyl]amino]-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=C1C#N)SCC(=O)NC2=CC(=C(C=C2)O)C(=O)O)C)CC(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations