Molecule
ID:25753
General Information
Molecular Formula
C₉H₄ClFO₂S
Molecular Mass
230.6432632
Exact Mass
229.96045627
Charge
0
InChI
InChI=1S/C9H4ClFO2S/c10-7-6-4(11)2-1-3-5(6)14-8(7)9(12)13/h1-3H,(H,12,13)
InChIKey
RMXOFPIRXDWBGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1Cl)c(F)ccc2
Isomeric Smiles
c1(c(c2c(s1)cccc2F)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2301908
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1371545
LogD (pH = 7.4)
-0.05393856
Log P
3.3860395
Molar Refractivity
51.4596
Polarizability
20.53507
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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