Molecule

ID:44778

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-14-11(13)10-9(15-10)8-4-2-7(6-12)3-5-8/h2-5,9-10H,1H3
InChIKey
BGZXIMFTXAMVRB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1OC1c1ccc(cc1)C#N
Isomeric Smiles
C1(OC1c1ccc(cc1)C#N)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4291946
LogD (pH = 7.4)
1.4291946
Log P
1.4291946
Molar Refractivity
51.6469
Polarizability
20.275381
Polar Surface Area
62.62
Rotatable Bonds
3
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
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References
Bioactivity
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