Molecule

ID:99939

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrFNO
Molecular Mass
260.1028432
Exact Mass
259.0008042
Charge
0
InChI
InChI=1S/C10H11BrFNO/c1-2-5-13-10(14)8-6-7(12)3-4-9(8)11/h3-4,6H,2,5H2,1H3,(H,13,14)
InChIKey
IHDSYOIPWUFKCN-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1cc(F)ccc1Br
Isomeric Smiles
Brc1c(cc(cc1)F)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
13.029433
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.838347
LogD (pH = 7.4)
2.8383462
Log P
2.8383472
Molar Refractivity
57.1449
Polarizability
21.301584
Polar Surface Area
29.1
Rotatable Bonds
3
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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