Molecule

ID:25768

General Information
Structure
MolImage
Molecular Formula
C₉H₄Cl₂O₂S
Molecular Mass
247.09786
Exact Mass
245.93090573
Charge
0
InChI
InChI=1S/C9H4Cl2O2S/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H,(H,12,13)
InChIKey
OIWHDKKVGXWDEW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1Cl)c(Cl)ccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2153976
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5845655
LogD (pH = 7.4)
0.40468758
Log P
3.8473823
Molar Refractivity
56.048
Polarizability
22.712463
Polar Surface Area
37.3
Rotatable Bonds
1
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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