Molecule

ID:84234

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-3-15-10(14)7-4-6(2)12-9(13)8(7)5-11/h4H,3H2,1-2H3,(H,12,13)
InChIKey
RJJRKBMJIICKDK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C)nc(c1C#N)O
Isomeric Smiles
n1c(c(c(cc1C)C(=O)OCC)C#N)O
Calculated Properties
JChem
Acid pKa
9.962201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3942021
LogD (pH = 7.4)
1.3930465
Log P
1.3942169
Molar Refractivity
53.2825
Polarizability
19.966753
Polar Surface Area
83.21
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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