Molecule

ID:114280

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃S
Molecular Mass
249.71932
Exact Mass
249.01274595
Charge
0
InChI
InChI=1S/C11H8ClN3S/c12-8-2-1-7(5-9(8)13)10-6-15-3-4-16-11(15)14-10/h1-6H,13H2
InChIKey
CBSOLIQVXKVNGY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)c1cn2c(n1)scc2
Isomeric Smiles
c12nc(cn1ccs2)c1cc(c(cc1)Cl)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.657334
LogD (pH = 7.4)
2.6623359
Log P
2.6624
Molar Refractivity
77.7818
Polarizability
25.925833
Polar Surface Area
43.32
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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