3-(furan-2-yl)-3-(2-methoxyphenyl)propanimidic acid

• ChemBase ID: 189254
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C(c1occc1)(c1c(OC)cccc1)CC(=N)O
• Canonical SMILES: COc1ccccc1C(c1ccco1)CC(=N)O
• InChI: InChI=1S/C14H15NO3/c1-17-12-6-3-2-5-10(12)11(9-14(15)16)13-7-4-8-18-13/h2-8,11H,9H2,1H3,(H2,15,16)
• InChIKey: OOVPPLWHQJVSSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-(2-methoxyphenyl)propanimidic acid
• IUPAC Traditional name: 3-(furan-2-yl)-3-(2-methoxyphenyl)propanimidic acid

Database IDs

• PubChem SID: 164245164
• PubChem CID: 3152219

CALCULATED PROPERTIES

• Acid pKa: 5.4032245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.313265
• LogD (pH = 7.4): 1.3700998
• Log P: 1.4714761
• Molar Refractivity: 78.3001 cm^3
• Polarizability: 25.993816 Å^3
• Polar Surface Area: 66.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds