Molecule

ID:30508

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrF₃O
Molecular Mass
269.0584296
Exact Mass
267.97106154
Charge
0
InChI
InChI=1S/C9H8BrF3O/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
InChIKey
NZOCBKYAZHDTDD-UHFFFAOYSA-N
Canonic Smiles
BrCCOc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(cc(OCCBr)ccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5434082
LogD (pH = 7.4)
3.5434082
Log P
3.5434082
Molar Refractivity
50.8217
Polarizability
18.883307
Polar Surface Area
9.23
Rotatable Bonds
4
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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