Molecule

ID:41165

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-5-2-4-13-7(5)6-1-3-11-8(10)12-6/h1-4H,(H2,10,11,12)
InChIKey
WQDYKJLLDIMPHU-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1sccc1Br
Isomeric Smiles
c1(c2nc(ncc2)N)c(ccs1)Br
Calculated Properties
JChem
Acid pKa
16.363308
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4771638
LogD (pH = 7.4)
2.478554
Log P
2.478572
Molar Refractivity
56.6456
Polarizability
22.106806
Polar Surface Area
51.8
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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