4-hydroxy-2-methoxybenzoic acid

• ChemBase ID: 92363
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: O=C(c1c(cc(cc1)O)OC)O
• Canonical SMILES: COc1cc(O)ccc1C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: GWYPJBKNXSRAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methoxybenzoic acid
• IUPAC Traditional name: 4-hydroxy-2-methoxybenzoic acid
• Synonyms: 4-Hydroxy-2-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06203226
• PubChem SID: 162079061
• PubChem CID: 12695575

CALCULATED PROPERTIES

• Acid pKa: 4.037712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30373976
• LogD (pH = 7.4): -1.9693077
• Log P: 1.1695921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.852049 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true