Molecule

ID:85566

General Information
Structure
Molecular Formula
C₁₀H₈Cl₃NO₂
Molecular Mass
280.53502
Exact Mass
278.96206154
Charge
0
InChI
InChI=1S/C10H8Cl3NO2/c1-5-2-3-7-6(4-5)8(15)16-9(14-7)10(11,12)13/h2-4,9,14H,1H3
InChIKey
MISGZRMYZOSKDC-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)C(=O)OC(N2)C(Cl)(Cl)Cl
Isomeric Smiles
O1C(=O)c2cc(ccc2NC1C(Cl)(Cl)Cl)C
Calculated Properties
JChem
Acid pKa
9.897921
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.142415
LogD (pH = 7.4)
4.1411223
Log P
4.1424313
Molar Refractivity
66.0414
Polarizability
24.467884
Polar Surface Area
38.33
Rotatable Bonds
1
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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