Molecule

ID:58894

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)8-4-7(5-11)6(2)12-9(8)13/h4H,3H2,1-2H3,(H,12,13)
InChIKey
IOFDGVXYARBFOQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1O)C
Isomeric Smiles
c1(c(nc(c(c1)C#N)C)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.1753
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0442078
LogD (pH = 7.4)
2.0435002
Log P
2.0442169
Molar Refractivity
53.2825
Polarizability
19.964523
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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