Molecule

ID:60776

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₄
Molecular Mass
284.69562
Exact Mass
284.05638459
Charge
0
InChI
InChI=1S/C12H13ClN2O4/c1-18-9-5-7-8(6-10(9)19-2)14-12(17)15(4-3-13)11(7)16/h5-6H,3-4H2,1-2H3,(H,14,17)
InChIKey
WTZNVCLWQHGBDC-UHFFFAOYSA-N
Canonic Smiles
ClCCn1c(=O)[nH]c2c(c1=O)cc(c(c2)OC)OC
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)cc(c(c2)OC)OC)CCCl
Calculated Properties
JChem
Acid pKa
11.4418955
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9697704
LogD (pH = 7.4)
1.9697335
Log P
1.9697709
Molar Refractivity
70.9425
Polarizability
26.171877
Polar Surface Area
67.87
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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