Molecule

ID:22577

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S
Molecular Mass
279.15414
Exact Mass
277.9724606
Charge
0
InChI
InChI=1S/C8H11BrN2O2S/c1-5-3-8(14(2,12)13)6(9)4-7(5)11-10/h3-4,11H,10H2,1-2H3
InChIKey
ILCXSEHPOZCVAQ-UHFFFAOYSA-N
Canonic Smiles
NNc1cc(Br)c(cc1C)S(=O)(=O)C
Isomeric Smiles
N(N)c1c(cc(c(c1)Br)S(=O)(=O)C)C
Calculated Properties
JChem
Acid pKa
18.288212
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4314504
LogD (pH = 7.4)
1.4866152
Log P
1.487371
Molar Refractivity
62.4323
Polarizability
23.556114
Polar Surface Area
72.19
Rotatable Bonds
2
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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