Molecule

ID:16601

General Information
Structure
Molecular Formula
C₁₀H₁₂F₃N₃O₂
Molecular Mass
263.2163896
Exact Mass
263.0881613
Charge
0
InChI
InChI=1S/C10H12F3N3O2/c1-2-5-3-7(10(11,12)13)16-8(15-5)6(4-14-16)9(17)18/h4-5,7,15H,2-3H2,1H3,(H,17,18)
InChIKey
LIDGVFDRTAXEDB-UHFFFAOYSA-N
Canonic Smiles
CCC1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
Isomeric Smiles
n12c(c(cn2)C(=O)O)NC(CC1C(F)(F)F)CC
Calculated Properties
JChem
Acid pKa
4.0643888
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.63570476
LogD (pH = 7.4)
-1.0258273
Log P
2.1131535
Molar Refractivity
68.6242
Polarizability
20.49815
Polar Surface Area
67.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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