Molecule

ID:112516

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
InChIKey
CTZGTFNYYYZXTE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)C(=O)CC#N
Isomeric Smiles
COC(=O)c1ccc(cc1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.701085
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4845476
LogD (pH = 7.4)
1.4845455
Log P
1.4845476
Molar Refractivity
53.8095
Polarizability
20.196875
Polar Surface Area
67.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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