Molecule

ID:75655

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO₂S
Molecular Mass
320.24582
Exact Mass
319.02416182
Charge
0
InChI
InChI=1S/C12H18BrNO2S/c1-3-9-14(10-4-2)17(15,16)12-8-6-5-7-11(12)13/h5-8H,3-4,9-10H2,1-2H3
InChIKey
TWGDQZNUMUPOEO-UHFFFAOYSA-N
Canonic Smiles
CCCN(S(=O)(=O)c1ccccc1Br)CCC
Isomeric Smiles
Brc1ccccc1S(=O)(=O)N(CCC)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.554042
LogD (pH = 7.4)
3.554042
Log P
3.554042
Molar Refractivity
74.1773
Polarizability
29.451778
Polar Surface Area
37.38
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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