Molecule

ID:18554

General Information
Structure
Molecular Formula
C₈H₉F₃N₂O₂
Molecular Mass
222.1644696
Exact Mass
222.0616122
Charge
0
InChI
InChI=1S/C8H9F3N2O2/c1-5-4-6(8(9,10)11)12-13(5)3-2-7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKey
IQEOMEFTMGDULB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(cc1C)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)C)CCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7019634
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21797957
LogD (pH = 7.4)
-1.7254969
Log P
1.579362
Molar Refractivity
56.4968
Polarizability
16.454185
Polar Surface Area
55.12
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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