Molecule

ID:12882

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClNO₃S
Molecular Mass
287.76246
Exact Mass
287.03829199
Charge
0
InChI
InChI=1S/C12H14ClNO3S/c1-2-17-10-4-3-7(13)5-8(10)11-14-9(6-18-11)12(15)16/h3-5,9,11,14H,2,6H2,1H3,(H,15,16)
InChIKey
YWMMKHGAXRSDTP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1C1NC(CS1)C(=O)O)Cl
Isomeric Smiles
C1(NC(SC1)c1c(ccc(c1)Cl)OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6616013
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3940456
LogD (pH = 7.4)
-0.62688553
Log P
0.48301587
Molar Refractivity
71.288
Polarizability
28.340002
Polar Surface Area
58.56
Rotatable Bonds
4
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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