Molecule

ID:67230

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrN₂O₂S
Molecular Mass
279.15414
Exact Mass
277.9724606
Charge
0
InChI
InChI=1S/C8H11BrN2O2S/c1-8(2,3)13-7(12)11-6-10-5(9)4-14-6/h4H,1-3H3,(H,10,11,12)
InChIKey
OVRIFGLINJVMLO-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)Br)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1scc(n1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.088751
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2015238
LogD (pH = 7.4)
3.201516
Log P
3.2015245
Molar Refractivity
59.4969
Polarizability
22.343357
Polar Surface Area
51.22
Rotatable Bonds
3
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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