Molecule

ID:135798

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₂NO₂
Molecular Mass
239.2180464
Exact Mass
239.07578504
Charge
0
InChI
InChI=1S/C12H11F2NO2/c13-11(14)9(12(16)17)6-8-5-7-3-1-2-4-10(7)15-8/h1-4,8,15H,5-6H2,(H,16,17)
InChIKey
RLGAUROSRVOKRO-UHFFFAOYSA-N
Canonic Smiles
FC(=C(C(=O)O)CC1Cc2c(N1)cccc2)F
Isomeric Smiles
c1ccc2c(c1)CC(N2)CC(=C(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
4.539096
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8883176
LogD (pH = 7.4)
-0.81768787
Log P
1.5867127
Molar Refractivity
70.2781
Polarizability
21.538055
Polar Surface Area
49.33
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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