Molecule

ID:4783

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrO₅S
Molecular Mass
357.17656
Exact Mass
355.93540639
Charge
0
InChI
InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKey
MVDWLRCTJUXCCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(sc(c1Br)c1ccccc1)C(=O)O
Isomeric Smiles
c1ccc(cc1)c1c(c(c(s1)C(=O)O)OCC(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.0933447
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.16641513
LogD (pH = 7.4)
-3.0307348
Log P
3.2767062
Molar Refractivity
75.295
Polarizability
30.135143
Polar Surface Area
83.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.71
LOG S
-4.77
Solubility (Water)
6.06e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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