Molecule

ID:99381

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₃N₂O
Molecular Mass
188.1067296
Exact Mass
188.01974739
Charge
0
InChI
InChI=1S/C7H3F3N2O/c8-7(9,10)5-2-1-4(3-11)6(13)12-5/h1-2H,(H,12,13)
InChIKey
DSSUGBUBVKFSPP-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc([nH]c1=O)C(F)(F)F
Isomeric Smiles
[nH]1c(ccc(c1=O)C#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.110899
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.19835028
LogD (pH = 7.4)
-0.3121333
Log P
0.6290815
Molar Refractivity
39.6195
Polarizability
13.13343
Polar Surface Area
52.89
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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