Molecule

ID:25604

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂S
Molecular Mass
317.78998
Exact Mass
317.02772731
Charge
0
InChI
InChI=1S/C16H12ClNO2S/c1-2-9-6-7-14(21-9)13-8-11(16(19)20)10-4-3-5-12(17)15(10)18-13/h3-8H,2H2,1H3,(H,19,20)
InChIKey
NGEOVOIQDHMTAO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1sc(cc1)CC)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.558969
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3582342
LogD (pH = 7.4)
1.936249
Log P
5.2931814
Molar Refractivity
83.2747
Polarizability
34.375443
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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