3-(10-methylanthracen-9-yl)propanoic acid

• ChemBase ID: 5022
• Molecular Formular: C18H16O2
• Molecular Mass: 264.31844
• Monoisotopic Mass: 264.11502975
• SMILES: OC(=O)CCc1c2ccccc2c(c2c1cccc2)C
• Canonical SMILES: OC(=O)CCc1c2ccccc2c(c2c1cccc2)C
• InChI: InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)
• InChIKey: CKQINRXZVYBCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(10-methylanthracen-9-yl)propanoic acid
• IUPAC Traditional name: 3-(10-methylanthracen-9-yl)propanoic acid
• Synonyms: 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID

Database IDs

• PubChem SID: 99443842; 160968454
• PubChem CID: 446967

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0329995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9538221
• LogD (pH = 7.4): 2.2079687
• Log P: 4.547938
• Molar Refractivity: 79.9082 cm^3
• Polarizability: 33.273438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.54
• LOG S: -6.09
• Solubility (Water): 2.16e-04 g/l

DETAILS

DrugBank - DB07371

Drug information: experimental