Molecule

ID:12446

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃
Molecular Mass
243.6916
Exact Mass
243.05632502
Charge
0
InChI
InChI=1S/C13H10ClN3/c14-9-3-6-11-12(7-9)17-13(16-11)8-1-4-10(15)5-2-8/h1-7H,15H2,(H,16,17)
InChIKey
HLBPVLWGRMFCML-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)Cl
Isomeric Smiles
c1cc2c(cc1Cl)nc([nH]2)c1ccc(cc1)N
Calculated Properties
JChem
Acid pKa
11.543297
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9228485
LogD (pH = 7.4)
3.0573406
Log P
3.059393
Molar Refractivity
79.5753
Polarizability
27.939253
Polar Surface Area
54.7
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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