2,7-naphthyridine-1,3,6,8-tetrol

• ChemBase ID: 186226
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: c1(c2c(nc(cc2cc(n1)O)O)O)O
• Canonical SMILES: Oc1nc(O)c2c(c1)cc(nc2O)O
• InChI: InChI=1S/C8H6N2O4/c11-4-1-3-2-5(12)10-8(14)6(3)7(13)9-4/h1-2H,(H2,9,11,13)(H2,10,12,14)
• InChIKey: PEHAPVAHJLCRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-naphthyridine-1,3,6,8-tetrol
• IUPAC Traditional name: 2,7-naphthyridine-1,3,6,8-tetrol

Database IDs

• PubChem SID: 164242136
• PubChem CID: 361863

CALCULATED PROPERTIES

• Acid pKa: 9.46687
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6909002
• LogD (pH = 7.4): 1.6872872
• Log P: 1.6909466
• Molar Refractivity: 47.372 cm^3
• Polarizability: 18.534126 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds