Molecule

ID:86899

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-11-10(7-4-8-14-11)16-12(17)15-9-5-2-1-3-6-9/h1-8H,(H2,15,16,17)
InChIKey
ZZTBAXCGDGUJFN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccnc1Cl)Nc1ccccc1
Isomeric Smiles
N(c1cccnc1Cl)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.29579
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.7251928
LogD (pH = 7.4)
2.7246804
Log P
2.7252047
Molar Refractivity
69.762
Polarizability
25.14128
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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