2,3,4,5,6-pentahydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]hexanehydrazide

• ChemBase ID: 181029
• Molecular Formular: C13H18N2O7
• Molecular Mass: 314.29122
• Monoisotopic Mass: 314.11140093
• SMILES: C(C(C(C(O)CO)O)O)(C(=O)N/N=C/c1c(O)cccc1)O
• Canonical SMILES: OCC(C(C(C(C(=O)N/N=C/c1ccccc1O)O)O)O)O
• InChI: InChI=1S/C13H18N2O7/c16-6-9(18)10(19)11(20)12(21)13(22)15-14-5-7-3-1-2-4-8(7)17/h1-5,9-12,16-21H,6H2,(H,15,22)/b14-5+
• InChIKey: HKMXVWDLNKWZHA-LHHJGKSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]hexanehydrazide
• IUPAC Traditional name: 2,3,4,5,6-pentahydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]hexanehydrazide

Database IDs

• PubChem SID: 164236939
• PubChem CID: 5357826

CALCULATED PROPERTIES

• Acid pKa: 8.757078
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -2.3812592
• LogD (pH = 7.4): -2.3995557
• Log P: -2.3810036
• Molar Refractivity: 75.1732 cm^3
• Polarizability: 29.062393 Å^3
• Polar Surface Area: 162.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds