3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid

• ChemBase ID: 181640
• Molecular Formular: C12H14N2O8
• Molecular Mass: 314.24816
• Monoisotopic Mass: 314.07501542
• SMILES: C1(C(C(C(O1)CO)O)O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1
• Canonical SMILES: OCC1OC(C(C1O)O)Nc1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H14N2O8/c15-4-8-9(16)10(17)11(22-8)13-6-1-5(12(18)19)2-7(3-6)14(20)21/h1-3,8-11,13,15-17H,4H2,(H,18,19)
• InChIKey: NTYQLZCIRRRKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid
• IUPAC Traditional name: 3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}-5-nitrobenzoic acid

Database IDs

• PubChem SID: 164237550
• PubChem CID: 3819212

CALCULATED PROPERTIES

• Acid pKa: 4.3735547
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -1.896072
• LogD (pH = 7.4): -3.6483278
• Log P: -0.7400362
• Molar Refractivity: 72.5323 cm^3
• Polarizability: 27.05824 Å^3
• Polar Surface Area: 165.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds