Molecule

ID:95365

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrF₃N₂O₂
Molecular Mass
389.1671896
Exact Mass
388.00342429
Charge
0
InChI
InChI=1S/C15H12BrF3N2O2/c1-9(16)14(22)21-11-5-6-13(20-8-11)23-12-4-2-3-10(7-12)15(17,18)19/h2-9H,1H3,(H,21,22)
InChIKey
FTKJLHZSLKRBKT-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1ccc(nc1)Oc1cccc(c1)C(F)(F)F)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
12.506358
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.257465
LogD (pH = 7.4)
4.257477
Log P
4.25748
Molar Refractivity
83.5227
Polarizability
30.559929
Polar Surface Area
51.22
Rotatable Bonds
5
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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