Molecule

ID:89637

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrO₄S
Molecular Mass
307.16094
Exact Mass
305.95614183
Charge
0
InChI
InChI=1S/C10H11BrO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
DGRVNRNXPFQHKO-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)CS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.795511
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6523088
LogD (pH = 7.4)
-1.5019164
Log P
1.9924785
Molar Refractivity
62.9599
Polarizability
25.350382
Polar Surface Area
71.44
Rotatable Bonds
4
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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