3-[3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-4-oxo-4H-chromen-2-yl]propanoic acid

• ChemBase ID: 223122
• Molecular Formular: C19H14N2O5
• Molecular Mass: 350.32486
• Monoisotopic Mass: 350.09027156
• SMILES: c1(c2nc3c([nH]2)cccc3)c(=O)c2c(oc1CCC(=O)O)cc(cc2)O
• Canonical SMILES: OC(=O)CCc1oc2cc(O)ccc2c(=O)c1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H14N2O5/c22-10-5-6-11-15(9-10)26-14(7-8-16(23)24)17(18(11)25)19-20-12-3-1-2-4-13(12)21-19/h1-6,9,22H,7-8H2,(H,20,21)(H,23,24)
• InChIKey: FSGIPHFPDWXYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-4-oxo-4H-chromen-2-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-4-oxochromen-2-yl]propanoic acid

Database IDs

• PubChem SID: 164279032
• PubChem CID: 5391122

CALCULATED PROPERTIES

• Acid pKa: 3.6686316
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6518801
• LogD (pH = 7.4): -1.7880176
• Log P: 2.386463
• Molar Refractivity: 92.7183 cm^3
• Polarizability: 36.240093 Å^3
• Polar Surface Area: 112.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds