Molecule

ID:42692

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrO₃S
Molecular Mass
277.13496
Exact Mass
275.94557715
Charge
0
InChI
InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey
JOCMYOUZIDSYFO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)CBr)cc1)C
Calculated Properties
JChem
Acid pKa
15.036535
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.094041
LogD (pH = 7.4)
1.094041
Log P
1.094041
Molar Refractivity
58.2011
Polarizability
22.894527
Polar Surface Area
51.21
Rotatable Bonds
3
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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