2-{2-[2-(9-oxo-9,10-dihydroacridin-10-yl)acetamido]acetamido}acetic acid

• ChemBase ID: 217172
• Molecular Formular: C19H17N3O5
• Molecular Mass: 367.35538
• Monoisotopic Mass: 367.11682066
• SMILES: n1(c2c(c(=O)c3c1cccc3)cccc2)CC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cn1c2ccccc2c(=O)c2c1cccc2)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C19H17N3O5/c23-16(21-10-18(25)26)9-20-17(24)11-22-14-7-3-1-5-12(14)19(27)13-6-2-4-8-15(13)22/h1-8H,9-11H2,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: GWQLTOQOANDXGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(9-oxo-9,10-dihydroacridin-10-yl)acetamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[2-(9-oxoacridin-10-yl)acetamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164273082
• PubChem CID: 8016569

CALCULATED PROPERTIES

• Acid pKa: 3.3305793
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7634283
• LogD (pH = 7.4): -3.0290759
• Log P: 0.3903717
• Molar Refractivity: 95.65 cm^3
• Polarizability: 36.42782 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds