2-[2-(N-phenylacetamido)ethyl]pyridin-1-ium-1-olate

• ChemBase ID: 183543
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: [n+]1(c(CCN(C(=O)C)c2ccccc2)cccc1)[O-]
• Canonical SMILES: CC(=O)N(c1ccccc1)CCc1cccc[n+]1[O-]
• InChI: InChI=1S/C15H16N2O2/c1-13(18)16(14-7-3-2-4-8-14)12-10-15-9-5-6-11-17(15)19/h2-9,11H,10,12H2,1H3
• InChIKey: KKHSCHDAKCEFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(N-phenylacetamido)ethyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[2-(N-phenylacetamido)ethyl]pyridin-1-ium-1-olate

Database IDs

• PubChem SID: 164239453
• PubChem CID: 928375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8192079
• LogD (pH = 7.4): 0.81921375
• Log P: 0.81921387
• Molar Refractivity: 74.8935 cm^3
• Polarizability: 28.042194 Å^3
• Polar Surface Area: 45.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds