4-amino-7-fluoro-3,4-dihydrocinnoline-3-carboxylic acid

• ChemBase ID: 180254
• Molecular Formular: C9H8FN3O2
• Molecular Mass: 209.1771232
• Monoisotopic Mass: 209.06005473
• SMILES: N1=Nc2c(C(C1C(=O)O)N)ccc(c2)F
• Canonical SMILES: OC(=O)C1N=Nc2c(C1N)ccc(c2)F
• InChI: InChI=1S/C9H8FN3O2/c10-4-1-2-5-6(3-4)12-13-8(7(5)11)9(14)15/h1-3,7-8H,11H2,(H,14,15)
• InChIKey: MBQRLUBIASCYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-7-fluoro-3,4-dihydrocinnoline-3-carboxylic acid
• IUPAC Traditional name: 4-amino-7-fluoro-3,4-dihydrocinnoline-3-carboxylic acid
• Synonyms: 4-amino-7-fluoro-3,4-dihydrocinnoline-3-carboxylic acid

Database IDs

• PubChem SID: 164236164
• PubChem CID: 56972246

CALCULATED PROPERTIES

• Acid pKa: 2.38133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1293745
• LogD (pH = 7.4): -1.1781902
• Log P: -1.1295104
• Molar Refractivity: 50.8061 cm^3
• Polarizability: 18.637077 Å^3
• Polar Surface Area: 88.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true