Molecule

ID:39647

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO₄S
Molecular Mass
350.22874
Exact Mass
348.998341
Charge
0
InChI
InChI=1S/C12H16BrNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey
IBPKNKAQMAGNSR-UHFFFAOYSA-N
Canonic Smiles
CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Br)C
Isomeric Smiles
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
2.666427
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.11801947
LogD (pH = 7.4)
-0.632914
Log P
2.872563
Molar Refractivity
74.9875
Polarizability
30.132765
Polar Surface Area
83.47
Rotatable Bonds
5
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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