Molecule

ID:70285

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)6-4-14-3-1-2-5(8(15)16)7(14)13-6/h1-4H,(H,15,16)
InChIKey
LSCPGFRSWFYTPL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn2c1nc(c2)C(F)(F)F
Isomeric Smiles
c12c(cccn1cc(n2)C(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5139177
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.39918727
LogD (pH = 7.4)
-1.7198337
Log P
1.3649831
Molar Refractivity
48.7943
Polarizability
17.084114
Polar Surface Area
54.6
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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