Molecule

ID:14728

General Information
Structure
Molecular Formula
C₁₃H₉ClN₂S
Molecular Mass
260.74196
Exact Mass
260.01749698
Charge
0
InChI
InChI=1S/C13H9ClN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKey
GDZBKIWVWVAQEK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)c1nc2c(s1)cccc2)Cl
Isomeric Smiles
c1(c2c(ccc(c2)N)Cl)nc2c(s1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.911906
LogD (pH = 7.4)
3.9133425
Log P
3.9133608
Molar Refractivity
81.7355
Polarizability
28.916782
Polar Surface Area
38.91
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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