2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

• ChemBase ID: 4693
• Molecular Formular: C13H8FN3O3
• Molecular Mass: 273.2193232
• Monoisotopic Mass: 273.05496935
• SMILES: c1cc2c(cc1F)c(=O)c1cc(c(nc1o2)N)C(=O)N
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c1c(o2)nc(c(c1)C(=O)N)N
• InChI: InChI=1S/C13H8FN3O3/c14-5-1-2-9-6(3-5)10(18)7-4-8(12(16)19)11(15)17-13(7)20-9/h1-4H,(H2,15,17)(H2,16,19)
• InChIKey: GCHMLYYPYFXLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-7-fluoro-5-oxochromeno[2,3-b]pyridine-3-carboxamide
• Synonyms: 2-amino-7-fluoro-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxamide

Database IDs

• PubChem SID: 160968125; 99443511
• PubChem CID: 10038928

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.445055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7452782
• LogD (pH = 7.4): 1.7452992
• Log P: 1.7452991
• Molar Refractivity: 69.2816 cm^3
• Polarizability: 24.864553 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.71
• LOG S: -2.75
• Solubility (Water): 4.89e-01 g/l

DETAILS

DrugBank - DB07040

Drug information: experimental