Molecule

ID:10572

General Information
Structure
MolImage
Molecular Formula
C₄H₄BBrO₂S
Molecular Mass
206.85336
Exact Mass
205.92084277
Charge
0
InChI
InChI=1S/C4H4BBrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2,7-8H
InChIKey
USJPOBDLWVCPGG-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(s1)Br)O
Isomeric Smiles
s1c(ccc1Br)B(O)O
Calculated Properties
JChem
Acid pKa
7.898609
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9482783
LogD (pH = 7.4)
1.8308191
Log P
1.95
Molar Refractivity
33.6519
Polarizability
15.286391
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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