Molecule

ID:34669

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-6-3-1-5(2-4-6)7-11-12-8(10)13-7/h1-4H,(H2,10,12)
InChIKey
KNFZBJVESBZZMI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
14.867086
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3971322
LogD (pH = 7.4)
2.3971388
Log P
2.3971388
Molar Refractivity
68.2873
Polarizability
21.505674
Polar Surface Area
51.8
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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