2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-phenylpropanoic acid

• ChemBase ID: 191837
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12oc(=O)c3c(c2ccc(c1CNC(C(=O)O)Cc1ccccc1)O)CCCC3
• Canonical SMILES: OC(=O)C(Cc1ccccc1)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1
• InChI: InChI=1S/C23H23NO5/c25-20-11-10-16-15-8-4-5-9-17(15)23(28)29-21(16)18(20)13-24-19(22(26)27)12-14-6-2-1-3-7-14/h1-3,6-7,10-11,19,24-25H,4-5,8-9,12-13H2,(H,26,27)
• InChIKey: XKZOQPCOAKEAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164247747
• PubChem CID: 5899883

CALCULATED PROPERTIES

• Acid pKa: 1.2575064
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3565031
• LogD (pH = 7.4): 0.5358746
• Log P: 1.388435
• Molar Refractivity: 108.0139 cm^3
• Polarizability: 41.93655 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds