Molecule

ID:10151

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₃S
Molecular Mass
278.12302
Exact Mass
276.94082612
Charge
0
InChI
InChI=1S/C8H8BrNO3S/c1-14(12,13)5-8(11)6-2-7(9)4-10-3-6/h2-4H,5H2,1H3
InChIKey
QGKSTXJPWZFXQD-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)C(=O)CS(=O)(=O)C
Isomeric Smiles
c1(cncc(c1)C(=O)CS(=O)(=O)C)Br
Calculated Properties
JChem
Acid pKa
3.933354
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.6180515
LogD (pH = 7.4)
-2.828934
Log P
-0.061101533
Molar Refractivity
55.6516
Polarizability
22.22021
Polar Surface Area
64.1
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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