Molecule

ID:79359

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₅
Molecular Mass
259.6431
Exact Mass
259.02475011
Charge
0
InChI
InChI=1S/C10H10ClNO5/c1-16-7(14)3-5-8(10(15)17-2)6(4-13)12-9(5)11/h4,12H,3H2,1-2H3
InChIKey
OGCFUZYFSCUJTE-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1c(Cl)[nH]c(c1C(=O)OC)C=O
Isomeric Smiles
[nH]1c(c(c(c1Cl)CC(=O)OC)C(=O)OC)C=O
Calculated Properties
JChem
Acid pKa
6.083017
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.70470446
LogD (pH = 7.4)
0.0036765195
Log P
0.791808
Molar Refractivity
60.1862
Polarizability
22.776423
Polar Surface Area
85.46
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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