Molecule

ID:60068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrFN₃
Molecular Mass
296.1382432
Exact Mass
295.01203759
Charge
0
InChI
InChI=1S/C12H11BrFN3/c13-8-5-7(1-2-9(8)14)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
InChIKey
RNEIPFFKULXWEP-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1Br)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3cc(c(cc3)F)Br)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.559963
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.07901418
LogD (pH = 7.4)
1.7586358
Log P
2.0985324
Molar Refractivity
66.9921
Polarizability
25.504627
Polar Surface Area
40.71
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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