Molecule

ID:98533

General Information
Structure
Molecular Formula
C₁₀H₇F₃N₂
Molecular Mass
212.1711896
Exact Mass
212.05613289
Charge
0
InChI
InChI=1S/C10H7F3N2/c11-10(12,13)8-6-14-9(15-8)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKey
BNLUKQUPRXZCDA-UHFFFAOYSA-N
Canonic Smiles
FC(c1c[nH]c(n1)c1ccccc1)(F)F
Isomeric Smiles
n1c(c2ccccc2)[nH]cc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.878779
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1375248
LogD (pH = 7.4)
3.1430335
Log P
3.1432447
Molar Refractivity
59.7161
Polarizability
18.473585
Polar Surface Area
28.68
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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