Molecule

ID:35112

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇BrF₃N₃O₂
Molecular Mass
386.1234896
Exact Mass
384.96737314
Charge
0
InChI
InChI=1S/C14H7BrF3N3O2/c15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-6H,(H,22,23)
InChIKey
XKSCTZJTTBEZAD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nn2c(c1Br)nc(cc2C(F)(F)F)c1ccccc1
Isomeric Smiles
c12n(c(cc(n2)c2ccccc2)C(F)(F)F)nc(c1Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0286496
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8596249
LogD (pH = 7.4)
0.8249842
Log P
4.296084
Molar Refractivity
88.896
Polarizability
29.870974
Polar Surface Area
67.49
Rotatable Bonds
3
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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