Molecule

ID:59615

General Information
Structure
Molecular Formula
C₁₂H₁₁BrFN₃
Molecular Mass
296.1382432
Exact Mass
295.01203759
Charge
0
InChI
InChI=1S/C12H11BrFN3/c13-7-1-2-8(9(14)5-7)11-12-10(3-4-15-11)16-6-17-12/h1-2,5-6,11,15H,3-4H2,(H,16,17)
InChIKey
KNINEJFEMKSAON-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)F)C1NCCc2c1[nH]cn2
Isomeric Smiles
c12C(c3c(cc(cc3)Br)F)NCCc1nc[nH]2
Calculated Properties
JChem
Acid pKa
13.557748
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4978368
LogD (pH = 7.4)
1.9411126
Log P
2.0985324
Molar Refractivity
66.9921
Polarizability
25.497757
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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