Molecule

ID:97798

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃N₂O
Molecular Mass
214.1440096
Exact Mass
214.03539745
Charge
0
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)8(15)6-3-5(4-13)1-2-7(6)14/h1-3H,14H2
InChIKey
LDPFSIAYFCVPJV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C(=O)C(F)(F)F)N
Isomeric Smiles
O=C(c1cc(ccc1N)C#N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
16.962036
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.340392
LogD (pH = 7.4)
2.340392
Log P
2.340392
Molar Refractivity
47.893
Polarizability
16.519266
Polar Surface Area
66.88
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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