Molecule

ID:119330

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂
Molecular Mass
178.1879
Exact Mass
178.07422757
Charge
0
InChI
InChI=1S/C9H10N2O2/c1-6-3-7(5-13-2)8(4-10)9(12)11-6/h3H,5H2,1-2H3,(H,11,12)
InChIKey
KLNRUMOPNATILS-UHFFFAOYSA-N
Canonic Smiles
COCc1cc(C)nc(c1C#N)O
Isomeric Smiles
c1(c(nc(cc1COC)C)O)C#N
Calculated Properties
JChem
Acid pKa
9.979899
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9096941
LogD (pH = 7.4)
0.90858364
Log P
0.9097087
Molar Refractivity
48.0757
Polarizability
18.03001
Polar Surface Area
66.14
Rotatable Bonds
2
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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