Molecule

ID:25762

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClFO₂S
Molecular Mass
230.6432632
Exact Mass
229.96045627
Charge
0
InChI
InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey
HSRSWUJIPYUCSE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)sc(c2Cl)C(=O)O
Isomeric Smiles
c1(sc2c(c1Cl)ccc(c2)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2146173
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1224887
LogD (pH = 7.4)
-0.05679634
Log P
3.3860395
Molar Refractivity
51.4596
Polarizability
20.526735
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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