Molecule

ID:28654

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNOS
Molecular Mass
256.11904
Exact Mass
254.93534682
Charge
0
InChI
InChI=1S/C9H6BrNOS/c10-5-9(12)7-1-3-8(4-2-7)11-6-13/h1-4H,5H2
InChIKey
ITLAYLYFJAKRIH-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)C(=O)CBr
Isomeric Smiles
C(=Nc1ccc(C(=O)CBr)cc1)=S
Calculated Properties
JChem
Acid pKa
15.400099
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2755568
LogD (pH = 7.4)
3.2755575
Log P
3.2755575
Molar Refractivity
61.2604
Polarizability
22.437904
Polar Surface Area
29.43
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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