Molecule

ID:89972

General Information
Structure
Molecular Formula
C₁₂H₁₆BrNO₂S
Molecular Mass
318.22994
Exact Mass
317.00851176
Charge
0
InChI
InChI=1S/C12H16BrNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5H2
InChIKey
XATZMSCJHBJRTQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)NC1CCCCC1
Isomeric Smiles
Brc1ccc(cc1)S(=O)(=O)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
9.612781
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3709462
LogD (pH = 7.4)
3.3686266
Log P
3.3709757
Molar Refractivity
71.7496
Polarizability
28.742441
Polar Surface Area
46.17
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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