Molecule

ID:97984

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrClFO₂S
Molecular Mass
287.5338032
Exact Mass
285.8866183
Charge
0
InChI
InChI=1S/C7H5BrClFO2S/c8-6-2-1-5(7(10)3-6)4-13(9,11)12/h1-3H,4H2
InChIKey
LMRPDUQJLGXKNQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)CS(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(Cc1ccc(cc1F)Br)Cl
Calculated Properties
JChem
Acid pKa
16.997005
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5931396
LogD (pH = 7.4)
2.5931396
Log P
2.5931396
Molar Refractivity
52.6788
Polarizability
21.123896
Polar Surface Area
34.14
Rotatable Bonds
2
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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