Molecule

ID:43363

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃S
Molecular Mass
318.18688
Exact Mass
316.97212625
Charge
0
InChI
InChI=1S/C11H12BrNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
FZPBUFAQZNZYPA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)C)CSc1ccc(cc1)Br
Isomeric Smiles
C(C(=O)O)(NC(=O)C)CSc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
2.9858713
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.65311944
LogD (pH = 7.4)
-1.6539154
Log P
1.8223325
Molar Refractivity
69.8664
Polarizability
27.225523
Polar Surface Area
66.4
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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