Molecule

ID:50744

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-11-9(12(14)16-17)6-7-10(15-11)8-4-2-1-3-5-8/h1-7,17H,(H2,14,16)
InChIKey
YOLJFPBYHNISSM-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(nc1Cl)c1ccccc1)\N
Isomeric Smiles
c1(c(nc(cc1)c1ccccc1)Cl)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
10.365853
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5292592
LogD (pH = 7.4)
2.5296783
Log P
2.5301576
Molar Refractivity
67.5536
Polarizability
26.699902
Polar Surface Area
71.5
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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