Molecule

ID:4960

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrClNO₄S
Molecular Mass
390.63686
Exact Mass
388.91241845
Charge
0
InChI
InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
InChIKey
JDVLYAYDIMUAAC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br
Isomeric Smiles
Clc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.8737345
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8594861
LogD (pH = 7.4)
0.17582113
Log P
3.4912913
Molar Refractivity
82.574
Polarizability
32.429607
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.48
LOG S
-4.72
Solubility (Water)
7.50e-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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