Molecule

ID:19266

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O₂
Molecular Mass
180.0847296
Exact Mass
180.01466201
Charge
0
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)
InChIKey
CIVNBJPTGRMGRS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(c1)C(F)(F)F
Isomeric Smiles
c1(cc(n[nH]1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4762578
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.895733
LogD (pH = 7.4)
-2.261596
Log P
1.1187127
Molar Refractivity
32.4808
Polarizability
11.269577
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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