Molecule

ID:98496

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrFNO₂
Molecular Mass
234.0225032
Exact Mass
232.94876863
Charge
0
InChI
InChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
InChIKey
PXHKAVXJQLVUBI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1)F)Br
Isomeric Smiles
n1cc(cc(c1Br)F)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8760269
LogD (pH = 7.4)
1.876027
Log P
1.876027
Molar Refractivity
44.6078
Polarizability
16.783766
Polar Surface Area
39.19
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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