Molecule

ID:11181

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₃S
Molecular Mass
286.73464
Exact Mass
286.0178909
Charge
0
InChI
InChI=1S/C11H11ClN2O3S/c12-6-1-2-7(10(16)17)8(5-6)9(15)14-11-13-3-4-18-11/h1,3-4,7-8H,2,5H2,(H,16,17)(H,13,14,15)
InChIKey
UFGYRMPSQUJSAA-UHFFFAOYSA-N
Canonic Smiles
ClC1=CCC(C(C1)C(=O)Nc1nccs1)C(=O)O
Isomeric Smiles
C1(=CCC(C(C1)C(=O)Nc1sccn1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
4.102945
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.19814669
LogD (pH = 7.4)
-1.4881558
Log P
1.6091797
Molar Refractivity
69.0316
Polarizability
25.624226
Polar Surface Area
79.29
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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