Molecule
ID:81402
General Information
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-3-4-11(9-13)10-5-7-12(14-2)8-6-10/h5-8,11H,3-4H2,1-2H3
InChIKey
QYEXJHNAPHRQOD-UHFFFAOYSA-N
Canonic Smiles
CCCC(c1ccc(cc1)OC)C#N
Isomeric Smiles
N#CC(c1ccc(cc1)OC)CCC
Calculated Properties
JChem
Acid pKa
15.111411
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9433954
LogD (pH = 7.4)
2.9433954
Log P
2.9433954
Molar Refractivity
56.5846
Polarizability
21.896568
Polar Surface Area
33.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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