Molecule

ID:26416

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClNO₂S
Molecular Mass
295.78446
Exact Mass
295.04337737
Charge
0
InChI
InChI=1S/C14H14ClNO2S/c1-2-7-18-14(17)12-11(8-19-13(12)16)9-3-5-10(15)6-4-9/h3-6,8H,2,7,16H2,1H3
InChIKey
RJTSWSXSQUFLIO-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccc(cc1)Cl
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)Cl)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.59652
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.874835
LogD (pH = 7.4)
4.874835
Log P
4.874835
Molar Refractivity
78.263
Polarizability
31.043734
Polar Surface Area
52.32
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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