3-{2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}propanoic acid

• ChemBase ID: 13377
• Molecular Formular: C11H10N4O2S
• Molecular Mass: 262.2877
• Monoisotopic Mass: 262.05244658
• SMILES: n12c(nnc1SCCC(=O)O)[nH]c1c2cccc1
• Canonical SMILES: OC(=O)CCSc1nnc2n1c1ccccc1[nH]2
• InChI: InChI=1S/C11H10N4O2S/c16-9(17)5-6-18-11-14-13-10-12-7-3-1-2-4-8(7)15(10)11/h1-4H,5-6H2,(H,12,13)(H,16,17)
• InChIKey: IJRZAJPXIICNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}propanoic acid
• IUPAC Traditional name: 3-{2,4,5,7-tetraazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaen-3-ylsulfanyl}propanoic acid
• Synonyms: 3-(9H-Benzo[4,5]imidazo[2,1-c][1,2,4]triazol-3-ylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD03724736
• PubChem SID: 160976684
• PubChem CID: 717818

CALCULATED PROPERTIES

• Acid pKa: 3.9549117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30831277
• LogD (pH = 7.4): -1.9998796
• Log P: 1.2476
• Molar Refractivity: 80.7456 cm^3
• Polarizability: 26.735037 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false