[(4-oxo-2-phenyl-4H-chromen-3-yl)carbamoyl]formic acid

• ChemBase ID: 81843
• Molecular Formular: C17H11NO5
• Molecular Mass: 309.27294
• Monoisotopic Mass: 309.06372246
• SMILES: o1c(c(c(=O)c2c1cccc2)NC(=O)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(=O)Nc1c(oc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C17H11NO5/c19-14-11-8-4-5-9-12(11)23-15(10-6-2-1-3-7-10)13(14)18-16(20)17(21)22/h1-9H,(H,18,20)(H,21,22)
• InChIKey: JVFBCQRFZJHDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-oxo-2-phenyl-4H-chromen-3-yl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-oxo-2-phenylchromen-3-yl)carbamoyl]formic acid
• Synonyms: 2-oxo-2-[(4-oxo-2-phenyl-4H-chromen-3-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD00208249
• PubChem SID: 162068962
• PubChem CID: 2777832

CALCULATED PROPERTIES

• Acid pKa: 2.4374936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0735606
• LogD (pH = 7.4): -1.6519195
• Log P: 1.8618206
• Molar Refractivity: 81.8348 cm^3
• Polarizability: 30.70735 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true