Molecule

ID:10720

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3
InChIKey
JLSSWDFCYXSLQX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(cc1)C#N
Isomeric Smiles
c1c(ccc(c1)C(=O)OCC)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.189627
LogD (pH = 7.4)
2.189627
Log P
2.189627
Molar Refractivity
48.5535
Polarizability
18.420807
Polar Surface Area
50.09
Rotatable Bonds
3
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
References
Bioactivity
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