Molecule

ID:39627

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrNO₄S
Molecular Mass
308.149
Exact Mass
306.95139081
Charge
0
InChI
InChI=1S/C9H10BrNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
InChIKey
JRXYHNYHRSZPBH-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
2.3227139
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.39945
LogD (pH = 7.4)
-1.9012148
Log P
1.6184528
Molar Refractivity
61.3139
Polarizability
24.72393
Polar Surface Area
83.47
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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