3-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 190853
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCCC(=O)O)cc3)CCCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCCC1)NCCC(=O)O
• InChI: InChI=1S/C18H19NO6/c20-16(19-8-7-17(21)22)10-24-11-5-6-13-12-3-1-2-4-14(12)18(23)25-15(13)9-11/h5-6,9H,1-4,7-8,10H2,(H,19,20)(H,21,22)
• InChIKey: PFIIVDKMOPDJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164246763
• PubChem CID: 1761781

CALCULATED PROPERTIES

• Acid pKa: 3.6516068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4897914
• LogD (pH = 7.4): -1.968569
• Log P: 1.3557577
• Molar Refractivity: 87.6382 cm^3
• Polarizability: 34.024754 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