Molecule

ID:28331

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁F₂NO₂
Molecular Mass
203.1859464
Exact Mass
203.07578504
Charge
0
InChI
InChI=1S/C9H11F2NO2/c1-2-13-8-5-6(12)3-4-7(8)14-9(10)11/h3-5,9H,2,12H2,1H3
InChIKey
VHQPLOXJAZUAOY-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(N)ccc1OC(F)F
Isomeric Smiles
c1(c(cc(N)cc1)OCC)OC(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.094368
LogD (pH = 7.4)
2.11231
Log P
2.1125436
Molar Refractivity
48.4423
Polarizability
17.911364
Polar Surface Area
44.48
Rotatable Bonds
4
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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