(E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

• ChemBase ID: 5956
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1(O)ccc(cc1)/C=N/OC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)O/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
• InChIKey: YWZBYSBZDQWXGQ-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• IUPAC Traditional name: (E)-[(4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate
• Synonyms: 4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

Database IDs

• PubChem SID: 99444804; 160969381
• PubChem CID: 16122594

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.998281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6476717
• LogD (pH = 7.4): 3.637307
• Log P: 3.6480577
• Molar Refractivity: 68.7983 cm^3
• Polarizability: 26.418962 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.83
• LOG S: -3.72
• Solubility (Water): 4.75e-02 g/l

DETAILS

DrugBank - DB08333

Drug information: experimental