Molecule

ID:6889

General Information
Structure
Molecular Formula
C₇H₄BrFO₂
Molecular Mass
219.0078632
Exact Mass
217.93786959
Charge
0
InChI
InChI=1S/C7H4BrFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey
UVKURTLVTLRSSM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1F)Br
Isomeric Smiles
c1cc(c(c(c1)C(=O)O)F)Br
Calculated Properties
JChem
Acid pKa
3.1664524
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.23354107
LogD (pH = 7.4)
-0.90887594
Log P
2.5422833
Molar Refractivity
41.1534
Polarizability
15.503705
Polar Surface Area
37.3
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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