Molecule

ID:72375

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂O₃S
Molecular Mass
300.76122
Exact Mass
300.03354097
Charge
0
InChI
InChI=1S/C12H13ClN2O3S/c1-4-18-12(17)9-6(2)8(5-14)11(19-9)15-10(16)7(3)13/h7H,4H2,1-3H3,(H,15,16)
InChIKey
QRXKHKUXVPHXLH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c(c1C)C#N)NC(=O)C(Cl)C
Isomeric Smiles
c1(c(c(c(s1)C(=O)OCC)C)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.837823
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.125725
LogD (pH = 7.4)
3.124241
Log P
3.125744
Molar Refractivity
73.7546
Polarizability
27.58694
Polar Surface Area
79.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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