Molecule

ID:100131

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₄NO
Molecular Mass
259.1995728
Exact Mass
259.06202679
Charge
0
InChI
InChI=1S/C12H9F4NO/c1-6-3-4-7-10(11(6)13)8(18-2)5-9(17-7)12(14,15)16/h3-5H,1-2H3
InChIKey
UAMQAVATIOIALM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(nc2c1c(F)c(cc2)C)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2F)C)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8928175
LogD (pH = 7.4)
3.8930483
Log P
3.8930514
Molar Refractivity
57.3018
Polarizability
22.039013
Polar Surface Area
22.12
Rotatable Bonds
2
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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