Molecule

ID:52245

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKey
KHNWFTMUBKJWRZ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1)C(=O)C
Isomeric Smiles
c1(ccccc1)C(C#N)C(=O)C
Calculated Properties
JChem
Acid pKa
12.534302
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7332473
LogD (pH = 7.4)
1.7332442
Log P
1.7332474
Molar Refractivity
46.1877
Polarizability
17.602734
Polar Surface Area
40.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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