Molecule
ID:60805
General Information
Molecular Formula
C₈H₆ClN₃O
Molecular Mass
195.60574
Exact Mass
195.01993951
Charge
0
InChI
InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-8(13)11-5-10/h1-4H,(H2,11,12,13)
InChIKey
IHUHHIXEUQJMFN-UHFFFAOYSA-N
Canonic Smiles
N#CNC(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(NC#N)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
-0.6243741
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.74270594
LogD (pH = 7.4)
0.74270344
Log P
1.6856478
Molar Refractivity
50.2581
Polarizability
18.125137
Polar Surface Area
64.92
Rotatable Bonds
1
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
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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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