Molecule

ID:35585

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrFNO
Molecular Mass
260.1028432
Exact Mass
259.0008042
Charge
0
InChI
InChI=1S/C10H11BrFNO/c1-2-9(11)10(14)13-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H,13,14)
InChIKey
DILDYQZQIHEIPY-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)F)Br
Isomeric Smiles
C(=O)(Nc1ccc(F)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.748816
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1677837
LogD (pH = 7.4)
3.1677837
Log P
3.1677837
Molar Refractivity
57.892
Polarizability
21.400068
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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