Molecule

ID:82395

General Information
Structure
MolImage
Molecular Formula
C₅H₄Cl₂N₂O₂
Molecular Mass
195.00346
Exact Mass
193.96498274
Charge
0
InChI
InChI=1S/C5H4Cl2N2O2/c6-4-5(7)9(2-8-4)1-3(10)11/h2H,1H2,(H,10,11)
InChIKey
LAKBJWRGGUVXKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.4069817
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0484853
LogD (pH = 7.4)
-2.802886
Log P
-0.09712443
Molar Refractivity
40.6661
Polarizability
15.516796
Polar Surface Area
55.12
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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