Molecule
ID:121549
General Information
Molecular Formula
C₁₂H₁₁ClN₂OS
Molecular Mass
266.74654
Exact Mass
266.02806166
Charge
0
InChI
InChI=1S/C12H11ClN2OS/c1-7-9(11(16)15-12(17)14-7)6-8-4-2-3-5-10(8)13/h2-5H,6H2,1H3,(H2,14,15,16,17)
InChIKey
FVUOXLKIQOXLTI-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(C)c(c(n1)O)Cc1ccccc1Cl
Isomeric Smiles
n1c(c(c(nc1S)C)Cc1c(Cl)cccc1)O
Calculated Properties
JChem
Acid pKa
8.746312
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.9395893
LogD (pH = 7.4)
3.9211698
Log P
3.9398298
Molar Refractivity
72.106
Polarizability
27.216244
Polar Surface Area
46.01
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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