Molecule

ID:99538

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BrFO
Molecular Mass
233.0775032
Exact Mass
231.98990516
Charge
0
InChI
InChI=1S/C9H10BrFO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h3-4,6H,2,5H2,1H3
InChIKey
MHEJXUAOBZGJKW-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1F)Br
Isomeric Smiles
O(c1c(cc(cc1)Br)F)CCC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6063595
LogD (pH = 7.4)
3.6063595
Log P
3.6063595
Molar Refractivity
49.633
Polarizability
19.098007
Polar Surface Area
9.23
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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