2-({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid

• ChemBase ID: 12784
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: c12c3c([nH]c1nc(nn2)SCC(=O)O)c(cc(c3)C)C
• Canonical SMILES: OC(=O)CSc1nnc2c(n1)[nH]c1c2cc(cc1C)C
• InChI: InChI=1S/C13H12N4O2S/c1-6-3-7(2)10-8(4-6)11-12(14-10)15-13(17-16-11)20-5-9(18)19/h3-4H,5H2,1-2H3,(H,18,19)(H,14,15,17)
• InChIKey: ZSTRBSZLCAUYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetic acid
• Synonyms: (6,8-Dimethyl-9H-1,3,4,9-tetraaza-fluoren-2-yl-sulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD02089387
• PubChem SID: 160976091
• PubChem CID: 6401485

CALCULATED PROPERTIES

• Acid pKa: 3.7894754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5570411
• LogD (pH = 7.4): -0.8966877
• Log P: 1.9537098
• Molar Refractivity: 78.5999 cm^3
• Polarizability: 30.51386 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