Molecule

ID:94697

General Information
Structure
Molecular Formula
C₉H₁₀BrFO₂
Molecular Mass
249.0769032
Exact Mass
247.98481978
Charge
0
InChI
InChI=1S/C9H10BrFO2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,1-2H3
InChIKey
LUBJMTAUCIBGNJ-UHFFFAOYSA-N
Canonic Smiles
COC(c1ccc(cc1F)Br)OC
Isomeric Smiles
Brc1cc(c(cc1)C(OC)OC)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0393796
LogD (pH = 7.4)
3.0393796
Log P
3.0393796
Molar Refractivity
51.2454
Polarizability
19.8826
Polar Surface Area
18.46
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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