Molecule

ID:42538

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₃
Molecular Mass
215.20476
Exact Mass
215.05824315
Charge
0
InChI
InChI=1S/C12H9NO3/c1-15-9-4-2-8(3-5-9)11-7-16-12(14)10(11)6-13/h2-5H,7H2,1H3
InChIKey
HOOKJRWGDDCCDO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1=C(C#N)C(=O)OC1
Isomeric Smiles
C1(=C(COC1=O)c1ccc(cc1)OC)C#N
Calculated Properties
JChem
Acid pKa
14.09886
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7067015
LogD (pH = 7.4)
1.7067014
Log P
1.7067015
Molar Refractivity
57.1412
Polarizability
21.775316
Polar Surface Area
59.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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