Molecule

ID:66699

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrNO₂S
Molecular Mass
258.09186
Exact Mass
256.91461137
Charge
0
InChI
InChI=1S/C8H4BrNO2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H,11,12)
InChIKey
ICKXPLAJDFRFME-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c(s1)cc(cc2)C(=O)O
Isomeric Smiles
s1c(nc2c1cc(cc2)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.6169324
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.956044
LogD (pH = 7.4)
-0.50195456
Log P
2.8351219
Molar Refractivity
52.0097
Polarizability
20.973614
Polar Surface Area
50.19
Rotatable Bonds
1
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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