Molecule

ID:115340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃S
Molecular Mass
261.73002
Exact Mass
261.01274595
Charge
0
InChI
InChI=1S/C12H8ClN3S/c1-7-14-10-11(17-7)9(15-16-12(10)13)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
RJFSKPPPHAGFQQ-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(s1)c(nnc2Cl)c1ccccc1
Isomeric Smiles
c12c(c(nnc2Cl)c2ccccc2)sc(n1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8963914
LogD (pH = 7.4)
2.8963916
Log P
2.8963916
Molar Refractivity
69.9061
Polarizability
28.546654
Polar Surface Area
38.67
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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