Molecule

ID:13028

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂F₃N₃O₂
Molecular Mass
275.2270896
Exact Mass
275.0881613
Charge
0
InChI
InChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)
InChIKey
TZBYPYVUQVLWKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2n(n1)C(CC(N2)C1CC1)C(F)(F)F
Isomeric Smiles
C(=O)(c1cc2n(n1)C(CC(N2)C1CC1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
3.9164214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.15716878
LogD (pH = 7.4)
-1.4564854
Log P
1.7502507
Molar Refractivity
70.9216
Polarizability
21.607832
Polar Surface Area
67.15
Rotatable Bonds
3
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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