Molecule

ID:6590

General Information
Structure
Molecular Formula
C₇H₅BrF₂O
Molecular Mass
223.0148064
Exact Mass
221.94918322
Charge
0
InChI
InChI=1S/C7H5BrF2O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKey
CDOQKISJPOWBKC-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1F)Br
Isomeric Smiles
c1c(cc(c(c1F)OC)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.869731
LogD (pH = 7.4)
2.869731
Log P
2.869731
Molar Refractivity
40.5768
Polarizability
15.422951
Polar Surface Area
9.23
Rotatable Bonds
1
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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