Molecule

ID:44093

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrN₃S
Molecular Mass
256.12234
Exact Mass
254.94658021
Charge
0
InChI
InChI=1S/C8H6BrN3S/c9-7-3-1-2-5(11-7)6-4-13-8(10)12-6/h1-4H,(H2,10,12)
InChIKey
LERQCRMOKFSOHS-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cccc(n1)Br
Isomeric Smiles
n1c(csc1N)c1nc(Br)ccc1
Calculated Properties
JChem
Acid pKa
16.503267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6628418
LogD (pH = 7.4)
2.6628902
Log P
2.662891
Molar Refractivity
56.1404
Polarizability
22.15339
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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