Molecule

ID:121819

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNOS
Molecular Mass
258.13492
Exact Mass
256.95099688
Charge
0
InChI
InChI=1S/C9H8BrNOS/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2
InChIKey
DWLOBNUMNJQEDN-UHFFFAOYSA-N
Canonic Smiles
BrCCSc1nc2c(o1)cccc2
Isomeric Smiles
n1c(oc2c1cccc2)SCCBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2226322
LogD (pH = 7.4)
3.2226322
Log P
3.2226322
Molar Refractivity
57.4853
Polarizability
23.236872
Polar Surface Area
26.03
Rotatable Bonds
3
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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