6-hydroxy-4-(1H-imidazol-1-ylmethyl)-7-phenyl-2H-chromen-2-one

• ChemBase ID: 209221
• Molecular Formular: C19H14N2O3
• Molecular Mass: 318.32606
• Monoisotopic Mass: 318.10044232
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)c1ccccc1)Cn1cncc1
• Canonical SMILES: O=c1cc(Cn2cncc2)c2c(o1)cc(c(c2)O)c1ccccc1
• InChI: InChI=1S/C19H14N2O3/c22-17-9-16-14(11-21-7-6-20-12-21)8-19(23)24-18(16)10-15(17)13-4-2-1-3-5-13/h1-10,12,22H,11H2
• InChIKey: QSDGPOIOZGSLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-(1H-imidazol-1-ylmethyl)-7-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-(imidazol-1-ylmethyl)-7-phenylchromen-2-one

Database IDs

• PubChem SID: 164265131
• PubChem CID: 4835265

CALCULATED PROPERTIES

• Acid pKa: 9.070809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2144163
• LogD (pH = 7.4): 2.6699755
• Log P: 2.742672
• Molar Refractivity: 90.3706 cm^3
• Polarizability: 35.503 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds