Molecule

ID:112996

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂N₂O₂
Molecular Mass
252.26798
Exact Mass
252.08987763
Charge
0
InChI
InChI=1S/C15H12N2O2/c1-2-19-15(18)14-13(10-16)12(8-9-17-14)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKey
BIFWETVABGZJTE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nccc(c1C#N)c1ccccc1
Isomeric Smiles
c1(c(C(=O)OCC)nccc1c1ccccc1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8050299
LogD (pH = 7.4)
2.80503
Log P
2.80503
Molar Refractivity
71.1608
Polarizability
28.494186
Polar Surface Area
62.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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