Molecule

ID:26436

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄BrNO₂S
Molecular Mass
340.23546
Exact Mass
338.99286169
Charge
0
InChI
InChI=1S/C14H14BrNO2S/c1-8(2)18-14(17)12-11(7-19-13(12)16)9-3-5-10(15)6-4-9/h3-8H,16H2,1-2H3
InChIKey
JQLSZIYDUQMCQT-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1ccc(cc1)Br)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
17.589357
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.9335957
LogD (pH = 7.4)
4.9335957
Log P
4.9335957
Molar Refractivity
80.9758
Polarizability
31.919601
Polar Surface Area
52.32
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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