Molecule
ID:99955
General Information
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5-4-12-13-7(5)6/h1-4H,(H,12,13)
InChIKey
NCLVEPKBXAQQDN-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc2c1[nH]nc2)(F)F
Isomeric Smiles
[nH]1ncc2c1c(ccc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.445597
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1741383
LogD (pH = 7.4)
2.1741521
Log P
2.1741562
Molar Refractivity
42.0468
Polarizability
15.717428
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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