Molecule

ID:28676

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₄NO₂
Molecular Mass
209.0978328
Exact Mass
209.00999122
Charge
0
InChI
InChI=1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
InChIKey
ABXMDMDQUVWALB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)nccc1C(F)(F)F
Isomeric Smiles
c1(c(c(ccn1)C(F)(F)F)C(=O)O)F
Calculated Properties
JChem
Acid pKa
4.3938174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6903465
LogD (pH = 7.4)
-1.0651237
Log P
1.8276374
Molar Refractivity
38.3621
Polarizability
13.272541
Polar Surface Area
50.19
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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