Molecule

ID:75658

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₂S
Molecular Mass
318.22994
Exact Mass
317.00851176
Charge
0
InChI
InChI=1S/C12H16BrNO2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2
InChIKey
ZJNJLUIXKKZXBS-UHFFFAOYSA-N
Canonic Smiles
Brc1ccccc1S(=O)(=O)NC1CCCCC1
Isomeric Smiles
S(=O)(=O)(c1ccccc1Br)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
9.139376
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3708875
LogD (pH = 7.4)
3.3640344
Log P
3.3709757
Molar Refractivity
71.7496
Polarizability
28.747612
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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