3-[(2E)-3-(2-fluorophenyl)prop-2-enamido]propanoic acid

• ChemBase ID: 35682
• Molecular Formular: C12H12FNO3
• Molecular Mass: 237.2269832
• Monoisotopic Mass: 237.08012147
• SMILES: C(=C\C(=O)NCCC(=O)O)/c1c(F)cccc1
• Canonical SMILES: OC(=O)CCNC(=O)/C=C/c1ccccc1F
• InChI: InChI=1S/C12H12FNO3/c13-10-4-2-1-3-9(10)5-6-11(15)14-8-7-12(16)17/h1-6H,7-8H2,(H,14,15)(H,16,17)/b6-5+
• InChIKey: KSYXOZDWGJDYTB-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(2-fluorophenyl)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-(2-fluorophenyl)prop-2-enamido]propanoic acid
• Synonyms: 3-{[(2E)-3-(2-Fluorophenyl)prop-2-enoyl]-amino}propanoic acid

Database IDs

• MDL Number: MFCD11647015
• PubChem SID: 160998989
• PubChem CID: 25219756

CALCULATED PROPERTIES

• Acid pKa: 3.9404728
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15699168
• LogD (pH = 7.4): -1.7821299
• Log P: 1.4105177
• Molar Refractivity: 60.7792 cm^3
• Polarizability: 22.666597 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false