Molecule

ID:41292

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₂
Molecular Mass
187.19466
Exact Mass
187.06332853
Charge
0
InChI
InChI=1S/C11H9NO2/c1-13-10-4-2-3-9-5-8(6-12)7-14-11(9)10/h2-5H,7H2,1H3
InChIKey
DAZAHWMZYLIXAU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1OCC(=C2)C#N
Isomeric Smiles
c1ccc2c(c1OC)OCC(=C2)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6787157
LogD (pH = 7.4)
1.6787157
Log P
1.6787157
Molar Refractivity
52.8361
Polarizability
19.832788
Polar Surface Area
42.25
Rotatable Bonds
1
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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