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

• ChemBase ID: 184016
• Molecular Formular: C11H13ClN2O6
• Molecular Mass: 304.68372
• Monoisotopic Mass: 304.04621383
• SMILES: [N+](=O)(c1cc(NC2C(C(C(CO2)O)O)O)ccc1Cl)[O-]
• Canonical SMILES: OC1COC(C(C1O)O)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H13ClN2O6/c12-6-2-1-5(3-7(6)14(18)19)13-11-10(17)9(16)8(15)4-20-11/h1-3,8-11,13,15-17H,4H2
• InChIKey: NGWUZGSHJOZWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239926
• PubChem CID: 3709205

CALCULATED PROPERTIES

• Acid pKa: 11.293392
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.20642494
• LogD (pH = 7.4): 0.2063727
• Log P: 0.2064256
• Molar Refractivity: 70.0809 cm^3
• Polarizability: 26.554415 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