Molecule

ID:118896

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂S
Molecular Mass
260.74196
Exact Mass
260.01749698
Charge
0
InChI
InChI=1S/C13H9ClN2S/c1-8-10(9-5-3-2-4-6-9)11-12(14)15-7-16-13(11)17-8/h2-7H,1H3
InChIKey
ZDKXQLKPTBRODA-UHFFFAOYSA-N
Canonic Smiles
Cc1sc2c(c1c1ccccc1)c(Cl)ncn2
Isomeric Smiles
c12c(c(c(s1)C)c1ccccc1)c(ncn2)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.410529
LogD (pH = 7.4)
4.41053
Log P
4.4105306
Molar Refractivity
72.0736
Polarizability
28.71627
Polar Surface Area
25.78
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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