Molecule

ID:65167

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)4-1-2-5-6(3-4)14-7(13-5)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
CNQZCURJVWLZKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(n1)cc(cc2)C(F)(F)F
Isomeric Smiles
c1(ccc2[nH]c(nc2c1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.7365097
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.0925787
LogD (pH = 7.4)
-1.264983
Log P
1.7385923
Molar Refractivity
47.6756
Polarizability
18.254997
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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