2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetic acid

• ChemBase ID: 206236
• Molecular Formular: C18H15NO6
• Molecular Mass: 341.3148
• Monoisotopic Mass: 341.08993721
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)O)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NCC(=O)O
• InChI: InChI=1S/C18H15NO6/c1-10-14(24-9-15(20)19-8-16(21)22)7-6-12-11-4-2-3-5-13(11)18(23)25-17(10)12/h2-7H,8-9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: MDBJHUUXSSFJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetic acid
• IUPAC Traditional name: [2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetic acid

Database IDs

• PubChem SID: 164262146
• PubChem CID: 1807212

CALCULATED PROPERTIES

• Acid pKa: 3.3937829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4397403
• LogD (pH = 7.4): -1.7507011
• Log P: 1.6537776
• Molar Refractivity: 87.3316 cm^3
• Polarizability: 34.66147 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds