5-hydroxy-5-(4-hydroxy-2-oxo-2H-chromen-3-yl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 219048
• Molecular Formular: C13H8N2O7
• Molecular Mass: 304.21182
• Monoisotopic Mass: 304.03315061
• SMILES: c1(C2(C(=O)NC(=O)NC2=O)O)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1)(O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C13H8N2O7/c16-8-5-3-1-2-4-6(5)22-9(17)7(8)13(21)10(18)14-12(20)15-11(13)19/h1-4,16,21H,(H2,14,15,18,19,20)
• InChIKey: DJEQCVNTEYKHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-(4-hydroxy-2-oxo-2H-chromen-3-yl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-hydroxy-5-(4-hydroxy-2-oxochromen-3-yl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164274958
• PubChem CID: 54715632

CALCULATED PROPERTIES

• Acid pKa: 5.3768773
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.615136
• LogD (pH = 7.4): -3.4234235
• Log P: -1.2470745
• Molar Refractivity: 68.5891 cm^3
• Polarizability: 26.351257 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds