Molecule

ID:38065

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈F₃N₃O₃
Molecular Mass
311.2161296
Exact Mass
311.05177579
Charge
0
InChI
InChI=1S/C13H8F3N3O3/c1-21-12(20)8-6-11-17-7(9-3-2-4-22-9)5-10(13(14,15)16)19(11)18-8/h2-6H,1H3
InChIKey
PKCGMUPDJHRMFW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn2c(c1)nc(cc2C(F)(F)F)c1ccco1
Isomeric Smiles
n12c(cc(nc1cc(n2)C(=O)OC)c1occc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7334719
LogD (pH = 7.4)
2.7334719
Log P
2.7334719
Molar Refractivity
78.4332
Polarizability
25.92545
Polar Surface Area
69.63
Rotatable Bonds
4
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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