2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}hexanoic acid

• ChemBase ID: 184903
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(CNC(C(=O)O)CCCC)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CCCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-2-3-9-18(22(26)27)23-13-17-19(24)11-10-15-16(12-20(25)28-21(15)17)14-7-5-4-6-8-14/h4-8,10-12,18,23-24H,2-3,9,13H2,1H3,(H,26,27)
• InChIKey: BFMLXWKWRCWUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-hydroxy-2-oxo-4-phenyl-2H-chromen-8-yl)methyl]amino}hexanoic acid
• IUPAC Traditional name: 2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}hexanoic acid

Database IDs

• PubChem SID: 164240813
• PubChem CID: 5809590

CALCULATED PROPERTIES

• Molar Refractivity: 114.6347 cm^3
• Polarizability: 40.814075 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 1.2472019
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4209704
• LogD (pH = 7.4): 0.56505793
• Log P: 1.4564953

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds