2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid

• ChemBase ID: 128130
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1cc(c(c(c1)O)C(=O)O)CCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)
• InChIKey: GFSQDOUEUWXRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]benzoic acid
• IUPAC Traditional name: lunularic acid
• Synonyms: Lunularic acid

Database IDs

• CAS Number: 23255-59-6
• PubChem SID: 162222444
• PubChem CID: 161413
• Wikipedia Title: Lunularic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.630954
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4262695
• LogD (pH = 7.4): 0.70434946
• Log P: 4.2100606
• Molar Refractivity: 71.6142 cm^3
• Polarizability: 26.993788 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true