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

• ChemBase ID: 211536
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)O)C)Cn1cncc1
• Canonical SMILES: O=c1cc(Cn2cncc2)c2c(o1)cc(c(c2)O)C
• InChI: InChI=1S/C14H12N2O3/c1-9-4-13-11(6-12(9)17)10(5-14(18)19-13)7-16-3-2-15-8-16/h2-6,8,17H,7H2,1H3
• InChIKey: ZBGODVZFZBFQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267446
• PubChem CID: 4838551

CALCULATED PROPERTIES

• Acid pKa: 9.706525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0807018
• LogD (pH = 7.4): 1.5431988
• Log P: 1.608868
• Molar Refractivity: 70.2756 cm^3
• Polarizability: 26.329536 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