2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 311281
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c12c(c3c(n1CC)cccc3)nnc(n2)SCC(=O)O
• Canonical SMILES: CCn1c2ccccc2c2c1nc(SCC(=O)O)nn2
• InChI: InChI=1S/C13H12N4O2S/c1-2-17-9-6-4-3-5-8(9)11-12(17)14-13(16-15-11)20-7-10(18)19/h3-6H,2,7H2,1H3,(H,18,19)
• InChIKey: DPEKWNQGZBHWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 337489-46-0
• MDL Number: MFCD01973125

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35698947
• LogD (pH = 7.4): -1.2354988
• Log P: 1.9950544
• Molar Refractivity: 78.1628 cm^3
• Polarizability: 30.593037 Å^3
• Polar Surface Area: 80.9 Å^2