Molecule

ID:41092

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂O
Molecular Mass
228.1705896
Exact Mass
228.05104751
Charge
0
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-8(5-1-2-5)15-9(16)6(7)4-14/h3,5H,1-2H2,(H,15,16)
InChIKey
ZCDZVNUZVPVCST-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)[nH]c(cc1C(F)(F)F)C1CC1
Isomeric Smiles
c1c([nH]c(=O)c(c1C(F)(F)F)C#N)C1CC1
Calculated Properties
JChem
Acid pKa
5.3746386
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7556605
LogD (pH = 7.4)
0.1498431
Log P
1.0623509
Molar Refractivity
51.3259
Polarizability
17.777822
Polar Surface Area
52.89
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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