Molecule
ID:80664
General Information
Molecular Formula
C₈H₅BrN₂S
Molecular Mass
241.1077
Exact Mass
239.93568117
Charge
0
InChI
InChI=1S/C8H5BrN2S/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H
InChIKey
HGWOTVRPRHVJQK-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nnsc1
Isomeric Smiles
Brc1ccc(cc1)c1csnn1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3638113
LogD (pH = 7.4)
3.3638117
Log P
3.3638117
Molar Refractivity
52.743
Polarizability
20.975315
Polar Surface Area
25.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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