Molecule

ID:116898

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,11H,1-2H3
InChIKey
JKPLQGXXESDJLY-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C#N)cc(c1O)OC
Isomeric Smiles
c1(c(cc(C#N)cc1OC)OC)O
Calculated Properties
JChem
Acid pKa
7.713701
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2078078
LogD (pH = 7.4)
1.0401672
Log P
1.2104342
Molar Refractivity
46.6869
Polarizability
17.832285
Polar Surface Area
62.48
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
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Molecule Details
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References
Bioactivity
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