Molecule
ID:50984
General Information
Molecular Formula
C₁₅H₁₂N₂O₂
Molecular Mass
252.26798
Exact Mass
252.08987763
Charge
0
InChI
InChI=1S/C15H12N2O2/c1-2-19-15(18)14-12(10-16)8-9-13(17-14)11-6-4-3-5-7-11/h3-9H,2H2,1H3
InChIKey
KERSGKBZFUZOMF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(ccc1C#N)c1ccccc1
Isomeric Smiles
n1c(C(=O)OCC)c(C#N)ccc1c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1908805
LogD (pH = 7.4)
3.1908805
Log P
3.1908805
Molar Refractivity
70.7888
Polarizability
28.49375
Polar Surface Area
62.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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