Molecule

ID:33307

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃O₂
Molecular Mass
213.62102
Exact Mass
213.03050419
Charge
0
InChI
InChI=1S/C8H8ClN3O2/c9-5-3-1-2-4-6(5)11-7(13)8(14)12-10/h1-4H,10H2,(H,11,13)(H,12,14)
InChIKey
XAMLNTCWBYFUNI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(=O)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(C(=O)Nc1c(Cl)cccc1)NN
Calculated Properties
JChem
Acid pKa
8.96536
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.6708035
LogD (pH = 7.4)
0.6608355
Log P
0.6711767
Molar Refractivity
53.827
Polarizability
19.816147
Polar Surface Area
84.22
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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