Molecule

ID:101588

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂F₃N₃O₂
Molecular Mass
311.2591896
Exact Mass
311.0881613
Charge
0
InChI
InChI=1S/C14H12F3N3O2/c15-14(16,17)12-7-9(19-13(18)20-12)8-2-3-10-11(6-8)22-5-1-4-21-10/h2-3,6-7H,1,4-5H2,(H2,18,19,20)
InChIKey
NISKCTNAMXUPLM-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(cc(n1)c1ccc2c(c1)OCCCO2)C(F)(F)F
Isomeric Smiles
C(c1nc(nc(c1)c1cc2c(OCCCO2)cc1)N)(F)(F)F
Calculated Properties
JChem
Acid pKa
16.064955
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7690558
LogD (pH = 7.4)
2.769457
Log P
2.7694623
Molar Refractivity
73.5574
Polarizability
27.88054
Polar Surface Area
70.26
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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