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

• ChemBase ID: 183267
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c(CNC(C(=O)O)CCC)c(ccc1c(cc(=O)o2)c1ccccc1)O
• Canonical SMILES: CCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO5/c1-2-6-17(21(25)26)22-12-16-18(23)10-9-14-15(11-19(24)27-20(14)16)13-7-4-3-5-8-13/h3-5,7-11,17,22-23H,2,6,12H2,1H3,(H,25,26)
• InChIKey: JPEGRUWLJUUWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239177
• PubChem CID: 5931693

CALCULATED PROPERTIES

• Acid pKa: 1.1773185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.97638917
• LogD (pH = 7.4): 0.1204746
• Log P: 1.0120054
• Molar Refractivity: 110.0337 cm^3
• Polarizability: 38.97504 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds