Molecule

ID:8251

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂F₃N₃
Molecular Mass
231.2175896
Exact Mass
231.09833206
Charge
0
InChI
InChI=1S/C10H12F3N3/c11-10(12,13)8-1-2-9(15-7-8)16-5-3-14-4-6-16/h1-2,7,14H,3-6H2
InChIKey
BNMSJUIMZULLAS-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(nc1)N1CCNCC1)(F)F
Isomeric Smiles
c1(cnc(cc1)N1CCNCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1663224
LogD (pH = 7.4)
0.40289992
Log P
1.799995
Molar Refractivity
55.3723
Polarizability
19.884792
Polar Surface Area
28.16
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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