Molecule

ID:44346

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀F₃N₃O
Molecular Mass
245.2011096
Exact Mass
245.07759662
Charge
0
InChI
InChI=1S/C10H10F3N3O/c11-10(12,13)8-1-4-14-9(15-8)16-5-2-7(17)3-6-16/h1,4H,2-3,5-6H2
InChIKey
LRQIUBQSDLJYKI-UHFFFAOYSA-N
Canonic Smiles
O=C1CCN(CC1)c1nccc(n1)C(F)(F)F
Isomeric Smiles
c1nc(nc(c1)C(F)(F)F)N1CCC(=O)CC1
Calculated Properties
JChem
Acid pKa
18.926785
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.0827646
LogD (pH = 7.4)
2.0832217
Log P
2.0832274
Molar Refractivity
55.174
Polarizability
19.574507
Polar Surface Area
46.09
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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