(2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 2125
• Molecular Formular: C9H6FO3-
• Molecular Mass: 181.1405432
• Monoisotopic Mass: 181.03009727
• SMILES: Oc1ccc(cc1)/C=C(\F)/C(=O)[O-]
• Canonical SMILES: F/C(=C\c1ccc(cc1)O)/C(=O)[O-]
• InChI: InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5-
• InChIKey: SBIZDOWXYPNTOJ-YVMONPNESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: C9H6FO3
• Synonyms: (E)-2-Fluoro-P-Hydroxycinnamate

Database IDs

• PubChem SID: 160965579; 46505236
• PubChem CID: 6169321; 54715129

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9700646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7297264
• LogD (pH = 7.4): -1.7239913
• Log P: 1.7601305
• Molar Refractivity: 56.0808 cm^3
• Polarizability: 16.473026 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.18
• LOG S: -2.37
• Solubility (Water): 8.58e-01 g/l

DETAILS

DrugBank - DB02384

Drug information: experimental