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

• ChemBase ID: 192784
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NCCC(=O)O)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c1CCCc1c(=O)o2)NCCC(=O)O
• InChI: InChI=1S/C18H19NO6/c1-10-7-13(24-9-15(20)19-6-5-16(21)22)17-11-3-2-4-12(11)18(23)25-14(17)8-10/h7-8H,2-6,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: VIVOAWZUVUYWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248694
• PubChem CID: 1784506

CALCULATED PROPERTIES

• Acid pKa: 3.6279802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4437482
• LogD (pH = 7.4): -1.9084593
• Log P: 1.4246104
• Molar Refractivity: 88.0784 cm^3
• Polarizability: 33.953453 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