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

• ChemBase ID: 183728
• Molecular Formular: C12H16N2O6
• Molecular Mass: 284.26524
• Monoisotopic Mass: 284.10083624
• SMILES: [N+](=O)(c1cc(NC2C(C(C(CO2)O)O)O)ccc1C)[O-]
• Canonical SMILES: OC1COC(C(C1O)O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C12H16N2O6/c1-6-2-3-7(4-8(6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-17H,5H2,1H3
• InChIKey: ILLLCBDIMXOWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239638
• PubChem CID: 2848981

CALCULATED PROPERTIES

• Acid pKa: 11.74095
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.115801424
• LogD (pH = 7.4): 0.11578333
• Log P: 0.11580232
• Molar Refractivity: 70.3173 cm^3
• Polarizability: 26.308498 Å^3
• Polar Surface Area: 127.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds