Molecule

ID:61599

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O₂
Molecular Mass
230.1434096
Exact Mass
230.03031207
Charge
0
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)5-1-4-2-6(8(15)16)14-7(4)13-3-5/h1-3H,(H,13,14)(H,15,16)
InChIKey
FBBGQODGGJJBTK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)ncc(c2)C(F)(F)F
Isomeric Smiles
c1([nH]c2c(c1)cc(C(F)(F)F)cn2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.638388
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.20301133
LogD (pH = 7.4)
-1.6601478
Log P
1.5174145
Molar Refractivity
48.0476
Polarizability
17.671404
Polar Surface Area
65.98
Rotatable Bonds
2
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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