10-fluoro-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid hydrate

• ChemBase ID: 61486
• Molecular Formular: C10H7FN2O3S
• Molecular Mass: 254.2375832
• Monoisotopic Mass: 254.01614131
• SMILES: c1c(cc2c(c1)n1c(s2)nc(c1)C(=O)O)F.O
• Canonical SMILES: Fc1ccc2c(c1)sc1n2cc(n1)C(=O)O.O
• InChI: InChI=1S/C10H5FN2O2S.H2O/c11-5-1-2-7-8(3-5)16-10-12-6(9(14)15)4-13(7)10;/h1-4H,(H,14,15);1H2
• InChIKey: GELMDQDZZRDPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-fluoro-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid hydrate
• IUPAC Traditional name: 10-fluoro-7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene-4-carboxylic acid hydrate
• Synonyms: 7-Fluorobenzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid hydrate; 7-Fluoro-benzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid hydrate

Database IDs

• MDL Number: MFCD08445326
• PubChem SID: 162027227
• PubChem CID: 44717192

CALCULATED PROPERTIES

• Acid pKa: 3.4344282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2517386
• LogD (pH = 7.4): -1.506594
• Log P: 1.6486934
• Molar Refractivity: 66.7248 cm^3
• Polarizability: 21.576874 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false