4-methyl-7-(1H-1,2,3,4-tetrazol-5-ylmethoxy)-2H-chromen-2-one

• ChemBase ID: 203323
• Molecular Formular: C12H10N4O3
• Molecular Mass: 258.2328
• Monoisotopic Mass: 258.0752902
• SMILES: n1nc([nH]n1)COc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OCc1nnn[nH]1
• InChI: InChI=1S/C12H10N4O3/c1-7-4-12(17)19-10-5-8(2-3-9(7)10)18-6-11-13-15-16-14-11/h2-5H,6H2,1H3,(H,13,14,15,16)
• InChIKey: HVKWWPAOLVNFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-(1H-1,2,3,4-tetrazol-5-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-(1H-1,2,3,4-tetrazol-5-ylmethoxy)chromen-2-one

Database IDs

• PubChem SID: 164259233
• PubChem CID: 1766136

CALCULATED PROPERTIES

• Acid pKa: 3.8352673
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3671864
• LogD (pH = 7.4): -0.62853694
• Log P: 0.97851235
• Molar Refractivity: 68.494 cm^3
• Polarizability: 24.790136 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds