Molecule

ID:92133

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrO₄S
Molecular Mass
251.05462
Exact Mass
249.89354158
Charge
0
InChI
InChI=1S/C6H3BrO4S/c7-3-2(5(8)9)1-12-4(3)6(10)11/h1H,(H,8,9)(H,10,11)
InChIKey
MEDPKIVWBXQFAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1scc(c1Br)C(=O)O
Isomeric Smiles
s1c(c(c(c1)C(=O)O)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0076842
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.3217432
LogD (pH = 7.4)
-4.8551254
Log P
1.9700457
Molar Refractivity
45.0831
Polarizability
17.104034
Polar Surface Area
74.6
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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