Molecule

ID:66567

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O₄S
Molecular Mass
323.16364
Exact Mass
321.96228984
Charge
0
InChI
InChI=1S/C9H11BrN2O4S/c1-9(2,3)16-8(15)12-7-11-4(6(13)14)5(10)17-7/h1-3H3,(H,13,14)(H,11,12,15)
InChIKey
HESQBOBWSLEMLZ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1sc(c(n1)C(=O)O)Br
Isomeric Smiles
s1c(nc(c1Br)C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.0555267
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7936836
LogD (pH = 7.4)
-0.2621995
Log P
3.2054317
Molar Refractivity
64.6988
Polarizability
24.884563
Polar Surface Area
88.52
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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