Molecule

ID:79390

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO₂S
Molecular Mass
320.24582
Exact Mass
319.02416182
Charge
0
InChI
InChI=1S/C12H18BrNO2S/c1-12(2,3)10-4-6-11(7-5-10)17(15,16)14-9-8-13/h4-7,14H,8-9H2,1-3H3
InChIKey
SYRLPOFMWFJDIY-UHFFFAOYSA-N
Canonic Smiles
BrCCNS(=O)(=O)c1ccc(cc1)C(C)(C)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C(C)(C)C)NCCBr
Calculated Properties
JChem
Acid pKa
10.346439
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1979885
LogD (pH = 7.4)
3.197559
Log P
3.197994
Molar Refractivity
74.1053
Polarizability
29.28078
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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