Molecule

ID:6891

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrFO₂
Molecular Mass
219.0078632
Exact Mass
217.93786959
Charge
0
InChI
InChI=1S/C7H4BrFO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
KLSLJMGWUPAQGZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(Br)cc(c1)C(=O)O
Isomeric Smiles
c1(cc(cc(c1)C(=O)O)Br)F
Calculated Properties
JChem
Acid pKa
3.6164813
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6628271
LogD (pH = 7.4)
-0.7949336
Log P
2.5422833
Molar Refractivity
41.1534
Polarizability
15.496402
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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