Molecule

ID:43225

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO
Molecular Mass
173.21114
Exact Mass
173.08406398
Charge
0
InChI
InChI=1S/C11H11NO/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-6H,2,7H2,1H3
InChIKey
WIHQQWBHEUCYCJ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)C(=O)CC#N
Isomeric Smiles
c1c(ccc(c1)C(=O)CC#N)CC
Calculated Properties
JChem
Acid pKa
13.182795
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4390607
LogD (pH = 7.4)
2.43906
Log P
2.4390607
Molar Refractivity
51.4264
Polarizability
19.34968
Polar Surface Area
40.86
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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