3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)propanoic acid

• ChemBase ID: 4891
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c12/C(=N/OCCC(=O)O)/c3c(c1cccc2)cccc3
• Canonical SMILES: OC(=O)CCO/N=C/1\c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
• InChIKey: LASWLEUVWJDDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(9E)-9H-fluoren-9-ylidene]amino}oxy)propanoic acid
• IUPAC Traditional name: 3-{[(9E)-fluoren-9-ylideneamino]oxy}propanoic acid
• Synonyms: 3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid

Database IDs

• PubChem SID: 160968323; 99443711
• PubChem CID: 15627868

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.225714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8402303
• LogD (pH = 7.4): 0.14278473
• Log P: 2.8760142
• Molar Refractivity: 74.7997 cm^3
• Polarizability: 29.816505 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -4.13
• Solubility (Water): 1.97e-02 g/l

DETAILS

DrugBank - DB07240

Drug information: experimental