Molecule

ID:45108

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO
Molecular Mass
256.0199096
Exact Mass
254.95066045
Charge
0
InChI
InChI=1S/C7H5BrF3NO/c8-6-4(3-13)1-2-5(12-6)7(9,10)11/h1-2,13H,3H2
InChIKey
UTJSAWAOJIQBCB-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1Br)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)CO)Br
Calculated Properties
JChem
Acid pKa
14.401994
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.226197
LogD (pH = 7.4)
2.226197
Log P
2.226197
Molar Refractivity
44.7837
Polarizability
16.478971
Polar Surface Area
33.12
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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