Molecule

ID:86940

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃
Molecular Mass
191.18336
Exact Mass
191.05824315
Charge
0
InChI
InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3
InChIKey
RYJSFYBJYKFNCF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)C#N)OC
Isomeric Smiles
N#Cc1c(ccc(c1)C(=O)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6751477
LogD (pH = 7.4)
1.6751477
Log P
1.6751477
Molar Refractivity
50.2681
Polarizability
19.123774
Polar Surface Area
59.32
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
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Molecule Details
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References
Bioactivity
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