2-(2λ4,1,3-benzothiadiazol-4-yloxy)acetic acid

• ChemBase ID: 120413
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: s1nc2c(n1)cccc2OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc2c1nsn2
• InChI: InChI=1S/C8H6N2O3S/c11-7(12)4-13-6-3-1-2-5-8(6)10-14-9-5/h1-3H,4H2,(H,11,12)
• InChIKey: ZIGWXPPBJHAPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2λ^4,1,3-benzothiadiazol-4-yloxy)acetic acid
• IUPAC Traditional name: (2λ^4,1,3-benzothiadiazol-4-yloxy)acetic acid
• Synonyms: 2-(benzo[c][1,2,5]thiadiazol-4-yloxy)acetic acid

Database IDs

• PubChem SID: 162214766
• PubChem CID: 658122

CALCULATED PROPERTIES

• Acid pKa: 2.5736346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.50957376
• LogD (pH = 7.4): -1.1874828
• Log P: 2.3206043
• Molar Refractivity: 52.6226 cm^3
• Polarizability: 19.320934 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true