Molecule

ID:100340

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₃N₂
Molecular Mass
262.2298696
Exact Mass
262.07178296
Charge
0
InChI
InChI=1S/C14H9F3N2/c15-14(16,17)10-7-5-9(6-8-10)13-18-11-3-1-2-4-12(11)19-13/h1-8H,(H,18,19)
InChIKey
BZLJTCPNDNUPHL-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)c1nc2c([nH]1)cccc2)(F)F
Isomeric Smiles
n1c(c2ccc(cc2)C(F)(F)F)[nH]c2c1cccc2
Calculated Properties
JChem
Acid pKa
11.499873
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.010798
LogD (pH = 7.4)
4.159783
Log P
4.1621227
Molar Refractivity
76.0438
Polarizability
25.818115
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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