Molecule

ID:114988

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrFN₂O₂
Molecular Mass
285.0692432
Exact Mass
283.95966766
Charge
0
InChI
InChI=1S/C10H6BrFN2O2/c11-7-8(13-14-9(7)10(15)16)5-1-3-6(12)4-2-5/h1-4H,(H,13,14)(H,15,16)
InChIKey
BEEIPVPPIIBRHW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1n[nH]c(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1ccc(cc1)F)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.386365
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.69706845
LogD (pH = 7.4)
-0.6060674
Log P
2.799544
Molar Refractivity
59.4825
Polarizability
23.059275
Polar Surface Area
65.98
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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