Molecule

ID:51316

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅F₃N₂
Molecular Mass
210.1553096
Exact Mass
210.04048283
Charge
0
InChI
InChI=1S/C10H5F3N2/c11-10(12,13)8-3-6-1-2-15-9(6)7(4-8)5-14/h1-4,15H
InChIKey
YTQSKKFPTJDQJO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc2c1[nH]cc2)C(F)(F)F
Isomeric Smiles
C(c1cc(c2c(c1)cc[nH]2)C#N)(F)(F)F
Calculated Properties
JChem
Acid pKa
14.860737
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8059525
LogD (pH = 7.4)
2.8059525
Log P
2.8059525
Molar Refractivity
48.8398
Polarizability
18.39822
Polar Surface Area
39.58
Rotatable Bonds
1
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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