3-(acridin-9-yl)propanoic acid

• ChemBase ID: 17286
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c2c(nc3c1cccc3)cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c2ccccc2nc2c1cccc2
• InChI: InChI=1S/C16H13NO2/c18-16(19)10-9-11-12-5-1-3-7-14(12)17-15-8-4-2-6-13(11)15/h1-8H,9-10H2,(H,18,19)
• InChIKey: IXQDDWNYDRVIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acridin-9-yl)propanoic acid
• IUPAC Traditional name: 3-(acridin-9-yl)propanoic acid
• Synonyms: 3-Acridin-9-yl-propionic acid

Database IDs

• MDL Number: MFCD06589833
• PubChem SID: 160980593
• PubChem CID: 3159766

CALCULATED PROPERTIES

• Acid pKa: 4.722901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1948578
• LogD (pH = 7.4): 1.0573105
• Log P: 2.1896849
• Molar Refractivity: 71.9661 cm^3
• Polarizability: 30.57171 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false