N-(1,10-phenanthrolin-5-yl)acetamide

• ChemBase ID: 6053
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: CC(=O)Nc1c2cccnc2c2ncccc2c1
• Canonical SMILES: CC(=O)Nc1cc2cccnc2c2c1cccn2
• InChI: InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
• InChIKey: AAJXINSCZMZERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,10-phenanthrolin-5-yl)acetamide
• IUPAC Traditional name: N-(1,10-phenanthrolin-5-yl)acetamide
• Synonyms: N-1,10-phenanthrolin-5-ylacetamide

Database IDs

• PubChem SID: 160969478; 99444911
• PubChem CID: 18719622

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4729818
• LogD (pH = 7.4): 1.5255476
• Log P: 1.5262655
• Molar Refractivity: 68.7636 cm^3
• Polarizability: 28.516363 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.92
• LOG S: -3.58
• Solubility (Water): 6.30e-02 g/l

DETAILS

DrugBank - DB08440

Drug information: experimental