Molecule

ID:20619

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrFNO
Molecular Mass
282.1083632
Exact Mass
280.98515413
Charge
0
InChI
InChI=1S/C12H9BrFNO/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
InChIKey
LDLZCMSKHTZAAP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
19.980425
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5558496
LogD (pH = 7.4)
3.556059
Log P
3.5560615
Molar Refractivity
64.8384
Polarizability
24.291967
Polar Surface Area
35.25
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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