Molecule

ID:25248

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)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey
ZBRNKOLWXWMLTA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
16.70297
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2737145
LogD (pH = 7.4)
3.2889924
Log P
3.289191
Molar Refractivity
57.8271
Polarizability
22.919773
Polar Surface Area
38.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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