Molecule

ID:41505

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₄
Molecular Mass
221.20934
Exact Mass
221.06880784
Charge
0
InChI
InChI=1S/C11H11NO4/c1-15-11(14)5-7-2-3-9-8(4-7)12-10(13)6-16-9/h2-4H,5-6H2,1H3,(H,12,13)
InChIKey
BSLHZQGTOQQCMK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1ccc2c(c1)NC(=O)CO2
Isomeric Smiles
N1c2c(OCC1=O)ccc(c2)CC(=O)OC
Calculated Properties
JChem
Acid pKa
11.5931225
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.53825593
LogD (pH = 7.4)
0.5382298
Log P
0.5382563
Molar Refractivity
56.9018
Polarizability
21.505686
Polar Surface Area
64.63
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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