2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid

• ChemBase ID: 4687
• Molecular Formular: C17H13NO7
• Molecular Mass: 343.28762
• Monoisotopic Mass: 343.06920176
• SMILES: OC(=O)COc1cc2c(cc1)c1c(/C/2=N\O)cc(cc1)OCC(=O)O
• Canonical SMILES: O/N=C/1\c2cc(OCC(=O)O)ccc2c2c1cc(OCC(=O)O)cc2
• InChI: InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)
• InChIKey: VOKATEXROYSXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid
• IUPAC Traditional name: {[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)fluoren-2-yl]oxy}acetic acid
• Synonyms: 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID

Database IDs

• PubChem SID: 99443505; 160968119
• PubChem CID: 3506204

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9570634
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.7129562
• LogD (pH = 7.4): -5.294165
• Log P: 1.5694575
• Molar Refractivity: 84.629 cm^3
• Polarizability: 33.582794 Å^3
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.47
• LOG S: -3.62
• Solubility (Water): 8.29e-02 g/l

DETAILS

DrugBank - DB07034

Drug information: experimental