Molecule

ID:45520

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O
Molecular Mass
247.6803
Exact Mass
247.05123964
Charge
0
InChI
InChI=1S/C12H10ClN3O/c13-10-4-3-9(14)6-11(10)16-12(17)8-2-1-5-15-7-8/h1-7H,14H2,(H,16,17)
InChIKey
OXNMMVMUUDIASW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)NC(=O)c1cccnc1)Cl
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1Cl)c1cnccc1
Calculated Properties
JChem
Acid pKa
11.085326
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6168808
LogD (pH = 7.4)
1.6224192
Log P
1.622577
Molar Refractivity
68.9398
Polarizability
25.060596
Polar Surface Area
68.01
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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