Molecule

ID:6082

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀FN₃
Molecular Mass
239.2477032
Exact Mass
239.08587556
Charge
0
InChI
InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)
InChIKey
KMGPJKOKSYGMJD-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nnc([nH]1)c1ccccc1
Isomeric Smiles
c1cc(F)ccc1c1[nH]c(nn1)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.47831
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0862794
LogD (pH = 7.4)
3.0833938
Log P
3.0865667
Molar Refractivity
89.6486
Polarizability
26.449955
Polar Surface Area
41.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.32
LOG S
-3.38
Solubility (Water)
9.92e-02 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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