Molecule
ID:123895
General Information
Molecular Formula
C₁₃H₁₀ClN₃O
Molecular Mass
259.691
Exact Mass
259.05123964
Charge
0
InChI
InChI=1S/C13H10ClN3O/c14-7-10-6-12(18)17-13(16-10)11(8-15-17)9-4-2-1-3-5-9/h1-6,8,16H,7H2
InChIKey
PJNZQWXYIDZXRO-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)n2c([nH]1)c(cn2)c1ccccc1
Isomeric Smiles
c12n(ncc1c1ccccc1)c(=O)cc([nH]2)CCl
Calculated Properties
JChem
Acid pKa
11.354863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.262543
LogD (pH = 7.4)
2.2625008
Log P
2.2625465
Molar Refractivity
72.3769
Polarizability
27.484617
Polar Surface Area
46.92
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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