Molecule

ID:101381

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrNO₂S
Molecular Mass
292.19266
Exact Mass
290.99286169
Charge
0
InChI
InChI=1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-6-7-4-5-15-8(7)11/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
RFNWODFBZMWIEH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1ccsc1Br
Isomeric Smiles
c1(c(scc1)Br)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
13.289992
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.306302
LogD (pH = 7.4)
3.3063016
Log P
3.306302
Molar Refractivity
63.2929
Polarizability
24.901037
Polar Surface Area
38.33
Rotatable Bonds
4
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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