Molecule

ID:13935

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₂S
Molecular Mass
301.15966
Exact Mass
299.95681054
Charge
0
InChI
InChI=1S/C10H9BrN2O2S/c11-6-1-2-7-8(5-6)13-10(12-7)16-4-3-9(14)15/h1-2,5H,3-4H2,(H,12,13)(H,14,15)
InChIKey
HOZIZHLTEQHZBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSc1nc2c([nH]1)cc(cc2)Br
Isomeric Smiles
c12c(nc([nH]1)SCCC(=O)O)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
3.3158982
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.88441455
LogD (pH = 7.4)
-0.44084176
Log P
1.9098822
Molar Refractivity
65.6567
Polarizability
26.559595
Polar Surface Area
65.98
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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