Molecule

ID:41317

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClNO₃S
Molecular Mass
259.7093
Exact Mass
259.00699187
Charge
0
InChI
InChI=1S/C10H10ClNO3S/c11-7-3-1-2-4-8(7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
CRXHAKYJFNLMNO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1Cl)CSCC(=O)O
Isomeric Smiles
N(c1c(Cl)cccc1)C(=O)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6809478
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.22198696
LogD (pH = 7.4)
-1.7178285
Log P
1.5952249
Molar Refractivity
64.4382
Polarizability
24.443777
Polar Surface Area
66.4
Rotatable Bonds
5
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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