Molecule

ID:54617

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrO₂S
Molecular Mass
257.1038
Exact Mass
255.9193624
Charge
0
InChI
InChI=1S/C9H5BrO2S/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
InChIKey
YYKIKWNYRWUIKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)c(Br)ccc2
Isomeric Smiles
s1c(cc2c1c(Br)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3208418
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2449872
LogD (pH = 7.4)
-0.013556921
Log P
3.4080455
Molar Refractivity
54.0612
Polarizability
21.69232
Polar Surface Area
37.3
Rotatable Bonds
1
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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