Molecule

ID:70953

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6H2,1H3
InChIKey
OHTZXQYRHDVXLJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc(cc1)C#N
Isomeric Smiles
C(=O)(Cc1ccc(cc1)C#N)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6129843
LogD (pH = 7.4)
1.6129843
Log P
1.6129843
Molar Refractivity
47.8563
Polarizability
18.446083
Polar Surface Area
50.09
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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