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

• ChemBase ID: 210924
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)Cn1cncc1
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1cncc1)cc(=O)o2
• InChI: InChI=1S/C14H12N2O2/c1-10-2-3-13-12(6-10)11(7-14(17)18-13)8-16-5-4-15-9-16/h2-7,9H,8H2,1H3
• InChIKey: QGBSTUSTJCVXPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266834
• PubChem CID: 4837177

CALCULATED PROPERTIES

• Log P: 1.9124334
• Molar Refractivity: 68.2947 cm^3
• Polarizability: 25.70864 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.384294
• LogD (pH = 7.4): 1.8488936

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds