Molecule

ID:68066

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂N₂O₂
Molecular Mass
233.05144
Exact Mass
231.9806328
Charge
0
InChI
InChI=1S/C8H5ClN2O2.ClH/c9-7-2-1-5-3-6(8(12)13)10-4-11(5)7;/h1-4H,(H,12,13);1H
InChIKey
HHQISRTWMVKRGV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncn2c(c1)ccc2Cl.Cl
Isomeric Smiles
c1n2c(cc(n1)C(=O)O)ccc2Cl.Cl
Calculated Properties
JChem
Acid pKa
3.4808853
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4112998
LogD (pH = 7.4)
-2.6524315
Log P
0.77389425
Molar Refractivity
48.0268
Polarizability
18.249668
Polar Surface Area
54.6
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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