Molecule

ID:120390

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrFNO
Molecular Mass
296.1349432
Exact Mass
295.0008042
Charge
0
InChI
InChI=1S/C13H11BrFNO/c1-8-5-10(7-17)9(2)16(8)13-4-3-11(14)6-12(13)15/h3-7H,1-2H3
InChIKey
VKOXFSJXIPYKHZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)c1ccc(cc1F)Br)C
Isomeric Smiles
n1(c(cc(c1C)C=O)C)c1c(cc(cc1)Br)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.957844
LogD (pH = 7.4)
3.957844
Log P
3.957844
Molar Refractivity
80.533
Polarizability
26.202436
Polar Surface Area
22.0
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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