Molecule

ID:39892

General Information
Structure
Molecular Formula
C₁₁H₉ClN₂O₂S
Molecular Mass
268.71936
Exact Mass
268.00732622
Charge
0
InChI
InChI=1S/C11H9ClN2O2S/c1-16-10(15)8-9(17-11(13)14-8)6-2-4-7(12)5-3-6/h2-5H,1H3,(H2,13,14)
InChIKey
KMZCBFMFOJXUMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(sc1c1ccc(cc1)Cl)N
Isomeric Smiles
c1(c(sc(n1)N)c1ccc(cc1)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.613394
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9243836
LogD (pH = 7.4)
2.9246626
Log P
2.9246662
Molar Refractivity
66.8185
Polarizability
26.527817
Polar Surface Area
65.21
Rotatable Bonds
3
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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