Molecule

ID:115338

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClN₃O
Molecular Mass
259.691
Exact Mass
259.05123964
Charge
0
InChI
InChI=1S/C13H10ClN3O/c1-17-13(18)10-6-7-11(15-12(10)16-17)8-2-4-9(14)5-3-8/h2-7H,1H3,(H,15,16)
InChIKey
MOFDYCUZUBTJRI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccc2c(n1)[nH]n(c2=O)C
Isomeric Smiles
c12c(c(=O)n([nH]1)C)ccc(n2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.094461
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.838904
LogD (pH = 7.4)
3.8403196
Log P
3.840425
Molar Refractivity
71.3813
Polarizability
27.321932
Polar Surface Area
45.23
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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