Molecule

ID:25600

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈ClNO₂S
Molecular Mass
289.73682
Exact Mass
288.99642718
Charge
0
InChI
InChI=1S/C14H8ClNO2S/c15-10-4-1-3-8-9(14(17)18)7-11(16-13(8)10)12-5-2-6-19-12/h1-7H,(H,17,18)
InChIKey
TYTVKEBYCBRQBC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2Cl)c1cccs1
Isomeric Smiles
n1c2c(c(cc1c1sccc1)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5589244
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2677667
LogD (pH = 7.4)
0.8458066
Log P
4.2027516
Molar Refractivity
73.6944
Polarizability
30.772701
Polar Surface Area
50.19
Rotatable Bonds
2
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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