Molecule

ID:54010

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClF₃NO₂S
Molecular Mass
285.6705896
Exact Mass
284.98381181
Charge
0
InChI
InChI=1S/C9H7ClF3NO2S/c1-4(8(15)16)17-7-6(10)2-5(3-14-7)9(11,12)13/h2-4H,1H3,(H,15,16)
InChIKey
VYNVKOASFFETBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1ncc(cc1Cl)C(F)(F)F)C
Isomeric Smiles
c1(cnc(c(c1)Cl)SC(C(=O)O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.0792675
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8021687
LogD (pH = 7.4)
-0.26936936
Log P
3.195555
Molar Refractivity
58.4781
Polarizability
21.903412
Polar Surface Area
50.19
Rotatable Bonds
4
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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