Molecule

ID:75696

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrNO₂S
Molecular Mass
292.19266
Exact Mass
290.99286169
Charge
0
InChI
InChI=1S/C10H14BrNO2S/c1-2-3-8-12-15(13,14)10-7-5-4-6-9(10)11/h4-7,12H,2-3,8H2,1H3
InChIKey
GUEAABCLHZKAQF-UHFFFAOYSA-N
Canonic Smiles
CCCCNS(=O)(=O)c1ccccc1Br
Isomeric Smiles
O=S(=O)(c1ccccc1Br)NCCCC
Calculated Properties
JChem
Acid pKa
9.149648
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.895518
LogD (pH = 7.4)
2.8888235
Log P
2.8956044
Molar Refractivity
64.609
Polarizability
25.814926
Polar Surface Area
46.17
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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