Molecule

ID:84207

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂N₃O₂
Molecular Mass
298.12476
Exact Mass
297.0071819
Charge
0
InChI
InChI=1S/C12H9Cl2N3O2/c1-7(9-3-2-4-19-9)16-17-12(18)8-5-10(13)15-11(14)6-8/h2-6H,1H3,(H,17,18)
InChIKey
KDZLGZIWKQJXJP-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)N/N=C(/c1ccco1)\C
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C(/c1ccco1)\C)Cl
Calculated Properties
JChem
Acid pKa
9.256659
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2992303
LogD (pH = 7.4)
2.2939866
Log P
2.2992978
Molar Refractivity
74.0205
Polarizability
27.141909
Polar Surface Area
67.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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