2-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]benzoic acid

• ChemBase ID: 182023
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(C(=O)O)c(ccc(/N=C/c2c(O)cccc2)c1)O
• Canonical SMILES: Oc1ccccc1/C=N/c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C14H11NO4/c16-12-4-2-1-3-9(12)8-15-10-5-6-13(17)11(7-10)14(18)19/h1-8,16-17H,(H,18,19)/b15-8+
• InChIKey: BICCUOGEUODANY-OVCLIPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(E)-[(2-hydroxyphenyl)methylidene]amino]benzoic acid

Database IDs

• PubChem SID: 164237933
• PubChem CID: 6536870

CALCULATED PROPERTIES

• Acid pKa: 3.311636
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3454369
• LogD (pH = 7.4): 0.10202652
• Log P: 3.3260872
• Molar Refractivity: 72.6056 cm^3
• Polarizability: 26.01823 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds