2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid

• ChemBase ID: 191481
• Molecular Formular: C22H16N2O8
• Molecular Mass: 436.37104
• Monoisotopic Mass: 436.09066548
• SMILES: c1(c(NC(=O)c2ccc(C(=O)Nc3c(C(=O)O)cc(cc3)O)cc2)ccc(c1)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)NC(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C22H16N2O8/c25-13-5-7-17(15(9-13)21(29)30)23-19(27)11-1-2-12(4-3-11)20(28)24-18-8-6-14(26)10-16(18)22(31)32/h1-10,25-26H,(H,23,27)(H,24,28)(H,29,30)(H,31,32)
• InChIKey: UATVVINGVDGCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-{4-[(2-carboxy-4-hydroxyphenyl)carbamoyl]benzamido}-5-hydroxybenzoic acid

Database IDs

• PubChem SID: 164247391
• PubChem CID: 4610424

CALCULATED PROPERTIES

• Acid pKa: 3.004697
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.18987149
• LogD (pH = 7.4): -2.6917226
• Log P: 4.1650505
• Molar Refractivity: 115.5992 cm^3
• Polarizability: 41.54891 Å^3
• Polar Surface Area: 173.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds