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

• ChemBase ID: 189534
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12c(CNC(C(=O)O)CCCC)c(ccc1c(cc(=O)o2)CC)O
• Canonical SMILES: CCCCC(C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C18H23NO5/c1-3-5-6-14(18(22)23)19-10-13-15(20)8-7-12-11(4-2)9-16(21)24-17(12)13/h7-9,14,19-20H,3-6,10H2,1-2H3,(H,22,23)
• InChIKey: LANFBFCBSQKIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245444
• PubChem CID: 5900704

CALCULATED PROPERTIES

• Acid pKa: 1.3444511
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.73721707
• LogD (pH = 7.4): -0.06516661
• Log P: 0.7673017
• Molar Refractivity: 89.965 cm^3
• Polarizability: 34.930237 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds