Molecule

ID:9622

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₂NO
Molecular Mass
173.1599664
Exact Mass
173.06522035
Charge
0
InChI
InChI=1S/C8H9F2NO/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-4,8H,5,11H2
InChIKey
SYAQBBDPVPDVLJ-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)OC(F)F
Isomeric Smiles
c1cc(cc(c1)CN)OC(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1086769
LogD (pH = 7.4)
-0.089726694
Log P
1.8681012
Molar Refractivity
41.0035
Polarizability
15.696802
Polar Surface Area
35.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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