Molecule

ID:14381

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂S
Molecular Mass
255.13428
Exact Mass
253.95133123
Charge
0
InChI
InChI=1S/C9H7BrN2S/c10-7-3-1-6(2-4-7)8-5-11-9(13)12-8/h1-5H,(H2,11,12,13)
InChIKey
DJHSGVUEJWOYDR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1c[nH]c(n1)S
Isomeric Smiles
c1(c2nc([nH]c2)S)ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
7.5582414
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.8130176
LogD (pH = 7.4)
2.747253
Log P
2.9682121
Molar Refractivity
59.1324
Polarizability
23.834648
Polar Surface Area
28.68
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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