Molecule

ID:95314

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrFN₂OS
Molecular Mass
289.1241432
Exact Mass
287.93682404
Charge
0
InChI
InChI=1S/C9H6BrFN2OS/c10-4-8(14)13-9-12-6-3-5(11)1-2-7(6)15-9/h1-3H,4H2,(H,12,13,14)
InChIKey
IITXJRHHQHZFNO-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1nc2c(s1)ccc(c2)F
Isomeric Smiles
n1c(sc2c1cc(cc2)F)NC(=O)CBr
Calculated Properties
JChem
Acid pKa
10.6158495
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9009697
LogD (pH = 7.4)
2.9007223
Log P
2.900973
Molar Refractivity
59.4181
Polarizability
23.085026
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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