Molecule

ID:43582

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)5-1-2-7-13-6(8(15)16)4-14(7)3-5/h1-4H,(H,15,16)
InChIKey
KASXDWUVBQTSFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2n(c1)cc(cc2)C(F)(F)F
Isomeric Smiles
c1(cn2c(cc1)nc(c2)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.011326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.38904592
LogD (pH = 7.4)
-1.6752576
Log P
0.10567184
Molar Refractivity
48.7943
Polarizability
17.083883
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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