Molecule

ID:26435

General Information
Structure
Molecular Formula
C₁₄H₁₄ClNO₂S
Molecular Mass
295.78446
Exact Mass
295.04337737
Charge
0
InChI
InChI=1S/C14H14ClNO2S/c1-8(2)18-14(17)12-10(7-19-13(12)16)9-5-3-4-6-11(9)15/h3-8H,16H2,1-2H3
InChIKey
MKVIELFIGZTWFL-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1ccccc1Cl)C
Isomeric Smiles
c1(c(csc1N)c1c(Cl)cccc1)C(=O)OC(C)C
Calculated Properties
JChem
Acid pKa
17.544407
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.768888
LogD (pH = 7.4)
4.768888
Log P
4.768888
Molar Refractivity
78.1578
Polarizability
31.056633
Polar Surface Area
52.32
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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