Molecule

ID:53086

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-16-11(14)8-4-3-7-5-10(12(15)17-2)13-9(7)6-8/h3-6,13H,1-2H3
InChIKey
WBAMUOTUHSKBPC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]c(c2)C(=O)OC
Isomeric Smiles
c1(ccc2c(c1)[nH]c(c2)C(=O)OC)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.462801
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9989214
LogD (pH = 7.4)
1.995681
Log P
1.9989629
Molar Refractivity
61.0726
Polarizability
24.390623
Polar Surface Area
68.39
Rotatable Bonds
4
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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