Molecule

ID:8334

General Information
Structure
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-2-12-10-5-3-9(4-6-10)7-8-11/h3-6H,2,7H2,1H3
InChIKey
PQXBQWKKJUWNDI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)CC#N
Isomeric Smiles
c1(ccc(cc1)CC#N)OCC
Calculated Properties
JChem
Acid pKa
14.230657
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8680797
LogD (pH = 7.4)
1.8680795
Log P
1.8680797
Molar Refractivity
47.5567
Polarizability
18.208403
Polar Surface Area
33.02
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
Molecule Details
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References
Bioactivity
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