Molecule

ID:99926

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrFNO
Molecular Mass
302.1825832
Exact Mass
301.04775439
Charge
0
InChI
InChI=1S/C13H17BrFNO/c1-8(2)16(9(3)4)13(17)11-7-10(15)5-6-12(11)14/h5-9H,1-4H3
InChIKey
XQHRWTNPRMQUQX-UHFFFAOYSA-N
Canonic Smiles
CC(N(C(=O)c1cc(F)ccc1Br)C(C)C)C
Isomeric Smiles
N(C(=O)c1cc(ccc1Br)F)(C(C)C)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7294583
LogD (pH = 7.4)
3.7294588
Log P
3.7294588
Molar Refractivity
71.1038
Polarizability
26.726326
Polar Surface Area
20.31
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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