Molecule

ID:25457

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂ClNO₂S
Molecular Mass
317.78998
Exact Mass
317.02772731
Charge
0
InChI
InChI=1S/C16H12ClNO2S/c1-8-5-11(9(2)21-8)15-7-13(16(19)20)12-6-10(17)3-4-14(12)18-15/h3-7H,1-2H3,(H,19,20)
InChIKey
JPRLOJKDFDYHHW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(cc(n2)c1cc(sc1C)C)C(=O)O
Isomeric Smiles
c1(c2nc3c(c(c2)C(=O)O)cc(cc3)Cl)c(sc(c1)C)C
Calculated Properties
JChem
Acid pKa
3.5557551
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5593429
LogD (pH = 7.4)
2.1396568
Log P
5.4977674
Molar Refractivity
84.0229
Polarizability
34.26095
Polar Surface Area
50.19
Rotatable Bonds
2
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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