Molecule

ID:5725

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₆F₃N₅O
Molecular Mass
399.3691496
Exact Mass
399.13069482
Charge
0
InChI
InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
InChIKey
OGWSGDLIXOEZJG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1Nc1nc2c(n1C(C)C)nc(nc2)Oc1c(F)cccc1F
Isomeric Smiles
c1(nc2c(nc(Nc3c(F)cccc3)n2C(C)C)cn1)Oc1c(F)cccc1F
Calculated Properties
JChem
Acid pKa
15.126537
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.3951597
LogD (pH = 7.4)
5.431386
Log P
5.4318695
Molar Refractivity
100.445
Polarizability
37.79707
Polar Surface Area
64.86
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.11
LOG S
-4.78
Solubility (Water)
6.66e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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