2-{2H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetic acid

• ChemBase ID: 17584
• Molecular Formular: C11H8N4O2S
• Molecular Mass: 260.27182
• Monoisotopic Mass: 260.03679652
• SMILES: c12c3c(nc1nc([nH]n2)SCC(=O)O)cccc3
• Canonical SMILES: OC(=O)CSc1[nH]nc2c(n1)nc1c2cccc1
• InChI: InChI=1S/C11H8N4O2S/c16-8(17)5-18-11-13-10-9(14-15-11)6-3-1-2-4-7(6)12-10/h1-4H,5H2,(H,16,17)(H,12,13,15)
• InChIKey: FOTWYBLOBBPUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetic acid
• IUPAC Traditional name: {2H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl}acetic acid
• Synonyms: (2H-[1,2,4]Triazino[5,6-b]indol-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01558426
• PubChem SID: 160980891
• PubChem CID: 5404907

CALCULATED PROPERTIES

• Acid pKa: 3.804739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.097870104
• LogD (pH = 7.4): -1.665285
• Log P: 1.8020289
• Molar Refractivity: 67.6061 cm^3
• Polarizability: 26.990316 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false