6-hydroxy-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one

• ChemBase ID: 212091
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)Cn1cncc1
• Canonical SMILES: Oc1ccc2c(c1)c(Cn1cncc1)cc(=O)o2
• InChI: InChI=1S/C13H10N2O3/c16-10-1-2-12-11(6-10)9(5-13(17)18-12)7-15-4-3-14-8-15/h1-6,8,16H,7H2
• InChIKey: OQXIVXGBNSOXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-(1H-imidazol-1-ylmethyl)-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-(imidazol-1-ylmethyl)chromen-2-one

Database IDs

• PubChem SID: 164268001
• PubChem CID: 4839778

CALCULATED PROPERTIES

• Acid pKa: 9.354001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56724674
• LogD (pH = 7.4): 1.0271217
• Log P: 1.0954467
• Molar Refractivity: 65.2344 cm^3
• Polarizability: 24.568466 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds