Molecule
ID:120674
General Information
Molecular Formula
C₁₃H₉ClN₂S
Molecular Mass
260.74196
Exact Mass
260.01749698
Charge
0
InChI
InChI=1S/C13H9ClN2S/c14-10-7-8(15)5-6-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKey
DRFGKQLPMWOHTF-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)c1nc2c(s1)cccc2
Isomeric Smiles
c1(nc2c(s1)cccc2)c1c(cc(cc1)N)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9127533
LogD (pH = 7.4)
3.9133532
Log P
3.9133608
Molar Refractivity
81.7355
Polarizability
28.92387
Polar Surface Area
38.91
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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