Molecule
ID:114521
General Information
Molecular Formula
C₁₃H₉ClO₂S
Molecular Mass
264.72736
Exact Mass
264.00117821
Charge
0
InChI
InChI=1S/C13H9ClO2S/c14-17(15,16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChIKey
OOCRPNTZVSMEIJ-UHFFFAOYSA-N
Canonic Smiles
ClS(=O)(=O)c1ccc2c(c1)Cc1c2cccc1
Isomeric Smiles
S(=O)(=O)(c1cc2c(c3c(C2)cccc3)cc1)Cl
Calculated Properties
JChem
Acid pKa
16.004976
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.6853225
LogD (pH = 7.4)
3.6853225
Log P
3.6853225
Molar Refractivity
69.0676
Polarizability
28.313103
Polar Surface Area
34.14
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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