3-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 195161
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCCC(=O)O)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCCC(=O)O
• InChI: InChI=1S/C18H19NO6/c1-10-14(24-9-15(20)19-8-7-16(21)22)6-5-12-11-3-2-4-13(11)18(23)25-17(10)12/h5-6H,2-4,7-9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: QUDLIVBMKAZYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164251071
• PubChem CID: 1798812

CALCULATED PROPERTIES

• Acid pKa: 3.607991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4630383
• LogD (pH = 7.4): -1.9156239
• Log P: 1.4246104
• Molar Refractivity: 88.0784 cm^3
• Polarizability: 33.953384 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds