Molecule

ID:12775

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂S
Molecular Mass
300.1716
Exact Mass
298.96156157
Charge
0
InChI
InChI=1S/C11H9NO2S.BrH/c1-7-12-10(6-15-7)8-2-4-9(5-3-8)11(13)14;/h2-6H,1H3,(H,13,14);1H
InChIKey
JXQSRFQWSFCQIF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1csc(n1)C.Br
Isomeric Smiles
c1c(ccc(c1)C(=O)O)c1nc(sc1)C.Br
Calculated Properties
JChem
Acid pKa
3.9324713
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8507369
LogD (pH = 7.4)
-0.76179016
Log P
2.2686782
Molar Refractivity
57.7275
Polarizability
23.131657
Polar Surface Area
50.19
Rotatable Bonds
2
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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