Molecule

ID:16549

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-2-5(4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
ALETZOQAGIEADS-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1n[nH]c(=S)[nH]1
Isomeric Smiles
c1(c2n[nH]c(=S)[nH]2)cc(ccc1)Br
Calculated Properties
JChem
Acid pKa
7.7910986
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
2.9508886
LogD (pH = 7.4)
2.817913
Log P
2.9529383
Molar Refractivity
59.4498
Polarizability
22.483297
Polar Surface Area
36.42
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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