Molecule

ID:41851

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O
Molecular Mass
186.2099
Exact Mass
186.07931295
Charge
0
InChI
InChI=1S/C11H10N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2,1H3
InChIKey
COBXCBXJIZCGGM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CC(C#N)C#N
Isomeric Smiles
C(Cc1ccc(cc1)OC)(C#N)C#N
Calculated Properties
JChem
Acid pKa
9.053418
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7483488
LogD (pH = 7.4)
1.7390926
Log P
1.7484682
Molar Refractivity
52.6801
Polarizability
19.893515
Polar Surface Area
56.81
Rotatable Bonds
3
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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