Molecule

ID:70849

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c1-2-16-12(15)9-10(13)17-11(14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
ONAJVAODOMRERW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(sc1Br)c1ccccc1
Isomeric Smiles
s1c(nc(c1Br)C(=O)OCC)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.1376925
LogD (pH = 7.4)
4.1376925
Log P
4.1376925
Molar Refractivity
79.5526
Polarizability
27.540045
Polar Surface Area
39.19
Rotatable Bonds
4
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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