2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid

• ChemBase ID: 191363
• Molecular Formular: C19H20N2O7
• Molecular Mass: 388.3713
• Monoisotopic Mass: 388.12705099
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H20N2O7/c1-10-5-13(27-9-16(23)20-7-15(22)21-8-17(24)25)18-11-3-2-4-12(11)19(26)28-14(18)6-10/h5-6H,2-4,7-9H2,1H3,(H,20,23)(H,21,22)(H,24,25)
• InChIKey: AJQFKLQQVFZXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164247273
• PubChem CID: 1769717

CALCULATED PROPERTIES

• Acid pKa: 3.3204846
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0810838
• LogD (pH = 7.4): -3.3393745
• Log P: 0.082314424
• Molar Refractivity: 96.1825 cm^3
• Polarizability: 37.07393 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds