Molecule

ID:54644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,14H,2H2,1H3/b11-10-
InChIKey
GHLQWWRVTBXSRX-KHPPLWFESA-N
Canonic Smiles
CCOC(=O)/C(=C(/c1ccccc1)\O)/C#N
Isomeric Smiles
C(=C(\c1ccccc1)/O)(/C(=O)OCC)\C#N
Calculated Properties
JChem
Acid pKa
6.409884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8801095
LogD (pH = 7.4)
0.9042583
Log P
1.9304333
Molar Refractivity
59.5235
Polarizability
22.43568
Polar Surface Area
70.32
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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