Molecule

ID:34299

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₃
Molecular Mass
233.1440496
Exact Mass
233.02997772
Charge
0
InChI
InChI=1S/C9H6F3NO3/c10-9(11,12)8(16)13-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,13,16)(H,14,15)
InChIKey
TZDURDLECJWHJD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)C(=O)O)NC(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.141391
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6265639
LogD (pH = 7.4)
-1.0717036
Log P
2.0008678
Molar Refractivity
49.1874
Polarizability
17.20971
Polar Surface Area
66.4
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
No Data Available
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Molecule Details
References
Bioactivity
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