Molecule
ID:113824
General Information
Molecular Formula
C₇H₅BrN₂S
Molecular Mass
229.097
Exact Mass
227.93568117
Charge
0
InChI
InChI=1S/C7H5BrN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
InChIKey
FVMCARDEQKVVIS-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(Br)ccc2
Isomeric Smiles
n1c(sc2c1c(Br)ccc2)N
Calculated Properties
JChem
Acid pKa
16.295532
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7299747
LogD (pH = 7.4)
2.7374523
Log P
2.7375484
Molar Refractivity
48.9252
Polarizability
19.551346
Polar Surface Area
38.91
Rotatable Bonds
0
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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