Molecule

ID:58929

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrFN₄S
Molecular Mass
289.1274432
Exact Mass
287.94805743
Charge
0
InChI
InChI=1S/C8H6BrFN4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
LBQNGHJIUKZKBV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1nnc(n1N)S)F
Isomeric Smiles
Brc1ccc(c(c2nnc(n2N)S)c1)F
Calculated Properties
JChem
Acid pKa
6.9044404
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6262254
LogD (pH = 7.4)
1.0746169
Log P
1.6424071
Molar Refractivity
75.5477
Polarizability
23.372911
Polar Surface Area
56.73
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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