Molecule

ID:75642

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO₂S
Molecular Mass
306.21924
Exact Mass
305.00851176
Charge
0
InChI
InChI=1S/C11H16BrNO2S/c1-2-3-6-9-13-16(14,15)11-8-5-4-7-10(11)12/h4-5,7-8,13H,2-3,6,9H2,1H3
InChIKey
FQFQJMKWUBSIRQ-UHFFFAOYSA-N
Canonic Smiles
CCCCCNS(=O)(=O)c1ccccc1Br
Isomeric Smiles
Brc1c(cccc1)S(=O)(=O)NCCCCC
Calculated Properties
JChem
Acid pKa
9.149648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3400867
LogD (pH = 7.4)
3.3333921
Log P
3.340173
Molar Refractivity
69.21
Polarizability
27.63198
Polar Surface Area
46.17
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
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Molecule Details
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References
Bioactivity
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