Molecule

ID:122699

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₄O₂S
Molecular Mass
244.6582
Exact Mass
243.9821741
Charge
0
InChI
InChI=1S/C7H5ClN4O2S/c8-7-11-5-4(9-2-10-5)6(12-7)15-1-3(13)14/h2H,1H2,(H,13,14)(H,9,10,11,12)
InChIKey
XZCUUXJOTYMZCO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(Cl)nc2c1nc[nH]2
Isomeric Smiles
n1c2c(c(nc1Cl)SCC(=O)O)nc[nH]2
Calculated Properties
JChem
Acid pKa
3.1584163
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.3157461
LogD (pH = 7.4)
-2.4533706
Log P
1.0013301
Molar Refractivity
56.3886
Polarizability
21.632353
Polar Surface Area
91.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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