Molecule
ID:120973
General Information
Molecular Formula
C₁₄H₁₀N₂O₃
Molecular Mass
254.2408
Exact Mass
254.06914219
Charge
0
InChI
InChI=1S/C14H10N2O3/c1-19-14(18)10-7-12(9-5-3-2-4-6-9)16-13(17)11(10)8-15/h2-7H,1H3,(H,16,17)
InChIKey
NQOKQVUCWKSXLM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc([nH]c(=O)c1C#N)c1ccccc1
Isomeric Smiles
c1(c(cc([nH]c1=O)c1ccccc1)C(=O)OC)C#N
Calculated Properties
JChem
Acid pKa
6.654753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.91496706
LogD (pH = 7.4)
0.33719137
Log P
0.94090635
Molar Refractivity
69.5503
Polarizability
25.7538
Polar Surface Area
79.19
Rotatable Bonds
3
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
No Data Available
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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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