N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzohydrazide

• ChemBase ID: 192575
• Molecular Formular: C13H18N2O6
• Molecular Mass: 298.29182
• Monoisotopic Mass: 298.11648631
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NNC(=O)c1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H](NNC(=O)c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C13H18N2O6/c16-6-8-9(17)10(18)11(19)13(21-8)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,13,15-19H,6H2,(H,14,20)/t8-,9+,10+,11-,13-/m1/s1
• InChIKey: VLQAUZQGGFXYIL-VFZGUZRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzohydrazide
• IUPAC Traditional name: N'-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzohydrazide

Database IDs

• PubChem SID: 164248485
• PubChem CID: 7081895

CALCULATED PROPERTIES

• Acid pKa: 12.4292345
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -1.6629093
• LogD (pH = 7.4): -1.6628802
• Log P: -1.6628757
• Molar Refractivity: 81.6101 cm^3
• Polarizability: 28.23537 Å^3
• Polar Surface Area: 131.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds