Molecule

ID:58879

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNOS
Molecular Mass
256.11904
Exact Mass
254.93534682
Charge
0
InChI
InChI=1S/C9H6BrNOS/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H2,11,12)
InChIKey
WYDAQLCCPZXSNL-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1sc2c(c1)c(Br)ccc2
Isomeric Smiles
c1(cc2c(s1)cccc2Br)C(=O)N
Calculated Properties
JChem
Acid pKa
13.901381
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.601103
LogD (pH = 7.4)
2.601103
Log P
2.601103
Molar Refractivity
55.8834
Polarizability
22.147715
Polar Surface Area
43.09
Rotatable Bonds
1
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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