Molecule

ID:101496

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrO₂S
Molecular Mass
283.14108
Exact Mass
281.93501246
Charge
0
InChI
InChI=1S/C11H7BrO2S/c12-9-5-6-15-10(9)7-1-3-8(4-2-7)11(13)14/h1-6H,(H,13,14)
InChIKey
WAOAWGITQLHUFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1sccc1Br
Isomeric Smiles
c1(c(ccs1)Br)c1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.9392993
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.256115
LogD (pH = 7.4)
0.63110995
Log P
3.8239548
Molar Refractivity
62.9631
Polarizability
25.045815
Polar Surface Area
37.3
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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