Molecule

ID:6592

General Information
Structure
Molecular Formula
C₆H₃BrF₂O
Molecular Mass
208.9882264
Exact Mass
207.93353316
Charge
0
InChI
InChI=1S/C6H3BrF2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
InChIKey
GPRPSJPFAAGLCA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(F)c(c(c1)F)O
Isomeric Smiles
c1(cc(cc(c1O)F)Br)F
Calculated Properties
JChem
Acid pKa
7.1173186
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.713579
LogD (pH = 7.4)
2.2667282
Log P
2.723837
Molar Refractivity
36.0945
Polarizability
13.608491
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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