(3R,4S,5S)-2-[(4-nitrophenyl)amino]oxane-3,4,5-triol

• ChemBase ID: 181620
• Molecular Formular: C11H14N2O6
• Molecular Mass: 270.23866
• Monoisotopic Mass: 270.08518618
• SMILES: [C@@H]1(C(OC[C@@H]([C@@H]1O)O)Nc1ccc([N+](=O)[O-])cc1)O
• Canonical SMILES: O[C@H]1C(OC[C@@H]([C@@H]1O)O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-1-3-7(4-2-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9-,10+,11?/m0/s1
• InChIKey: VNKDLWYBNIBMEY-GKDVJIACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5S)-2-[(4-nitrophenyl)amino]oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5S)-2-[(4-nitrophenyl)amino]oxane-3,4,5-triol

Database IDs

• PubChem SID: 164237530
• PubChem CID: 16395247

CALCULATED PROPERTIES

• Acid pKa: 11.009857
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.39762035
• LogD (pH = 7.4): -0.39772055
• Log P: -0.39761907
• Molar Refractivity: 65.2761 cm^3
• Polarizability: 24.562376 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds