Molecule

ID:39631

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₄S
Molecular Mass
336.20216
Exact Mass
334.98269093
Charge
0
InChI
InChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)
InChIKey
OWOVDTSLIWUYRA-UHFFFAOYSA-N
Canonic Smiles
CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
2.557331
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.33723986
LogD (pH = 7.4)
-1.0052441
Log P
2.505948
Molar Refractivity
70.3095
Polarizability
28.325666
Polar Surface Area
83.47
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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