Molecule

ID:69908

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃NO
Molecular Mass
256.0199096
Exact Mass
254.95066045
Charge
0
InChI
InChI=1S/C7H5BrF3NO/c1-13-6-5(7(9,10)11)2-4(8)3-12-6/h2-3H,1H3
InChIKey
ZIOFHXRZJCIBCO-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C(F)(F)F)Br
Isomeric Smiles
c1(c(cc(cn1)Br)C(F)(F)F)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8389585
LogD (pH = 7.4)
2.8389606
Log P
2.8389606
Molar Refractivity
44.2743
Polarizability
16.4863
Polar Surface Area
22.12
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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