Molecule

ID:68263

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂S
Molecular Mass
278.16608
Exact Mass
276.97721163
Charge
0
InChI
InChI=1S/C9H12BrNO2S/c1-9(2,3)13-8(12)11-7-4-6(10)5-14-7/h4-5H,1-3H3,(H,11,12)
InChIKey
QNGTVGAIEOIQBR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(c1)Br)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1cc(cs1)Br)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
11.509349
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5993972
LogD (pH = 7.4)
3.5993655
Log P
3.5993974
Molar Refractivity
60.2387
Polarizability
23.06406
Polar Surface Area
38.33
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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