Molecule

ID:123193

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂F₃N₅O₂
Molecular Mass
315.2511896
Exact Mass
315.09430931
Charge
0
InChI
InChI=1S/C12H12F3N5O2/c13-12(14,15)11-17-16-8-3-4-9(18-20(8)11)19-5-1-2-7(6-19)10(21)22/h3-4,7H,1-2,5-6H2,(H,21,22)
InChIKey
MDPDYUNAPDOFDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1ccc2n(n1)c(nn2)C(F)(F)F
Isomeric Smiles
n12c(nnc2ccc(n1)N1CC(C(=O)O)CCC1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8202972
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.19641371
LogD (pH = 7.4)
-1.3737131
Log P
1.8794339
Molar Refractivity
82.4107
Polarizability
24.989
Polar Surface Area
83.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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