Molecule

ID:102258

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃BrKNO₆S
Molecular Mass
490.36622
Exact Mass
488.92840182
Charge
0
InChI
InChI=1S/C18H14BrNO6S.K/c1-25-16-5-3-2-4-15(16)20-18(21)14-9-12-8-13(19)7-6-11(12)10-17(14)26-27(22,23)24;/h2-10H,1H3,(H,20,21)(H,22,23,24);/q;+1/p-1
InChIKey
IHJSGALUDFHFRG-UHFFFAOYSA-M
Canonic Smiles
COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1OS(=O)(=O)[O-].[K+]
Isomeric Smiles
[K+].COc1ccccc1NC(=O)c1cc2c(ccc(Br)c2)cc1OS(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.2881005
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.5104097
LogD (pH = 7.4)
1.5101547
Log P
3.88681
Molar Refractivity
102.9787
Polarizability
40.975906
Polar Surface Area
104.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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