Molecule

ID:44942

General Information
Structure
Molecular Formula
C₉H₅F₃N₂O₂
Molecular Mass
230.1434096
Exact Mass
230.03031207
Charge
0
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-5-6(8(15)16)3-14-7(5)13-2-4/h1-3H,(H,13,14)(H,15,16)
InChIKey
RYRSBBCTBCSZAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c1cc(cn2)C(F)(F)F
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5362692
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.2277258
LogD (pH = 7.4)
-1.6159718
Log P
1.5655512
Molar Refractivity
48.1701
Polarizability
17.670656
Polar Surface Area
65.98
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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