Molecule

ID:84270

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₂S
Molecular Mass
242.68208
Exact Mass
241.99167615
Charge
0
InChI
InChI=1S/C9H7ClN2O2S/c1-4-2-5-6(8(14)12-7(5)13)9(11-4)15-3-10/h2H,3H2,1H3,(H,12,13,14)
InChIKey
TZIZDDBOVPGNQG-UHFFFAOYSA-N
Canonic Smiles
ClCSc1nc(C)cc2c1C(=O)NC2=O
Isomeric Smiles
N1C(=O)c2c(cc(nc2SCCl)C)C1=O
Calculated Properties
JChem
Acid pKa
7.7595997
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1371574
LogD (pH = 7.4)
0.98426443
Log P
1.1396424
Molar Refractivity
59.309
Polarizability
21.871279
Polar Surface Area
59.06
Rotatable Bonds
2
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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