Molecule

ID:42399

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrN₃S
Molecular Mass
270.14892
Exact Mass
268.96223027
Charge
0
InChI
InChI=1S/C9H8BrN3S/c10-7-3-1-6(2-4-7)8-5-14-9(12-8)13-11/h1-5H,11H2,(H,12,13)
InChIKey
CFLQHGRDWHUIIJ-UHFFFAOYSA-N
Canonic Smiles
NNc1scc(n1)c1ccc(cc1)Br
Isomeric Smiles
n1c(scc1c1ccc(cc1)Br)NN
Calculated Properties
JChem
Acid pKa
4.127621
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1922991
LogD (pH = 7.4)
3.2100775
Log P
3.5097594
Molar Refractivity
62.8334
Polarizability
24.35547
Polar Surface Area
50.94
Rotatable Bonds
2
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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