Molecule

ID:86703

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c1-8-7-10(16-12(13)14-8)11(17)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,15,17)
InChIKey
IYSNJNBDNRELDZ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)nc(c1)C(=O)Nc1ccccc1
Isomeric Smiles
n1c(cc(nc1Cl)C)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.890919
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5673895
LogD (pH = 7.4)
2.567258
Log P
2.5673912
Molar Refractivity
67.9739
Polarizability
24.93748
Polar Surface Area
54.88
Rotatable Bonds
2
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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