Molecule

ID:75648

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrNO₃S
Molecular Mass
308.19206
Exact Mass
306.98777631
Charge
0
InChI
InChI=1S/C10H14BrNO3S/c1-15-8-4-7-12-16(13,14)10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3
InChIKey
INMIIMPWVZAGOO-UHFFFAOYSA-N
Canonic Smiles
COCCCNS(=O)(=O)c1ccccc1Br
Isomeric Smiles
Brc1c(cccc1)S(=O)(=O)NCCCOC
Calculated Properties
JChem
Acid pKa
9.149383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5846033
LogD (pH = 7.4)
1.5779047
Log P
1.5846895
Molar Refractivity
66.6443
Polarizability
26.578272
Polar Surface Area
55.4
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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