Molecule

ID:4849

General Information
Structure
Molecular Formula
C₁₃H₉BrO₆S
Molecular Mass
373.17596
Exact Mass
371.93032101
Charge
0
InChI
InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
InChIKey
QZWUMLLRAVGBHC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1c(sc(c1Br)c1ccc(cc1)O)C(=O)O
Isomeric Smiles
c1cc(ccc1c1c(c(c(s1)C(=O)O)OCC(=O)O)Br)O
Calculated Properties
JChem
Acid pKa
2.9789667
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.9107014
LogD (pH = 7.4)
-3.615911
Log P
2.973141
Molar Refractivity
77.2759
Polarizability
30.825232
Polar Surface Area
104.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.85
LOG S
-4.48
Solubility (Water)
1.24e-02 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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