3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid

• ChemBase ID: 184521
• Molecular Formular: C13H16N2O9
• Molecular Mass: 344.27414
• Monoisotopic Mass: 344.0855801
• SMILES: C1(C(C(C(C(O1)CO)O)O)O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1
• Canonical SMILES: OCC1OC(Nc2cc(cc(c2)C(=O)O)[N+](=O)[O-])C(C(C1O)O)O
• InChI: InChI=1S/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)
• InChIKey: OMJDAMXBZQGOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid
• IUPAC Traditional name: 3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}benzoic acid

Database IDs

• PubChem SID: 164240431
• PubChem CID: 3098013

CALCULATED PROPERTIES

• Acid pKa: 4.3735547
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -2.526407
• LogD (pH = 7.4): -4.2786636
• Log P: -1.3703711
• Molar Refractivity: 78.4948 cm^3
• Polarizability: 29.572268 Å^3
• Polar Surface Area: 185.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds