Molecule

ID:45156

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c1-12-8-4-3-6(9(13)15-2)5-7(8)11-10(12)14/h3-5H,1-2H3,(H,11,14)
InChIKey
NOCITULOFUAWNK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]c(=O)n2C
Isomeric Smiles
c1(=O)n(c2c([nH]1)cc(C(=O)OC)cc2)C
Calculated Properties
JChem
Acid pKa
12.743886
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1938857
LogD (pH = 7.4)
1.1938839
Log P
1.1938857
Molar Refractivity
55.136
Polarizability
20.07574
Polar Surface Area
58.64
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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