Molecule

ID:101877

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂NO₃
Molecular Mass
286.11076
Exact Mass
284.99594851
Charge
0
InChI
InChI=1S/C12H9Cl2NO3/c1-2-8-10(12(16)17)11(15-18-8)9-6(13)4-3-5-7(9)14/h3-5H,2H2,1H3,(H,16,17)
InChIKey
NTKPZYSITUZWQV-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1C(=O)O)c1c(Cl)cccc1Cl
Isomeric Smiles
c1(c(c(on1)CC)C(=O)O)c1c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
3.9143949
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3667607
LogD (pH = 7.4)
0.75250757
Log P
3.958623
Molar Refractivity
68.8037
Polarizability
27.048075
Polar Surface Area
63.33
Rotatable Bonds
2
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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