Molecule

ID:53645

General Information
Structure
MolImage
Molecular Formula
C₈H₄Cl₂N₂O₂
Molecular Mass
231.03556
Exact Mass
229.96498274
Charge
0
InChI
InChI=1S/C8H4Cl2N2O2/c9-4-1-2-5(6(10)3-4)7-11-12-8(13)14-7/h1-3H,(H,12,13)
InChIKey
YXTDMWXZZFKFHI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)c1nnc(o1)O
Isomeric Smiles
c1(oc(nn1)O)c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.8061938
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4455975
LogD (pH = 7.4)
1.3235103
Log P
2.56823
Molar Refractivity
63.149
Polarizability
20.238731
Polar Surface Area
59.15
Rotatable Bonds
1
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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