Molecule

ID:100314

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(nc1O)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)C#N)O
Calculated Properties
JChem
Acid pKa
9.572715
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1662245
LogD (pH = 7.4)
2.1633961
Log P
2.1662605
Molar Refractivity
37.5188
Polarizability
13.328458
Polar Surface Area
56.91
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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