Molecule

ID:114040

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀FN₃
Molecular Mass
227.2370032
Exact Mass
227.08587556
Charge
0
InChI
InChI=1S/C13H10FN3/c14-10-6-4-9(5-7-10)12-13(15)17-8-2-1-3-11(17)16-12/h1-8H,15H2
InChIKey
ISVXYJZNORLRPH-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nc2n(c1N)cccc2
Isomeric Smiles
n12c(c(nc1cccc2)c1ccc(cc1)F)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9551893
LogD (pH = 7.4)
2.050312
Log P
2.195692
Molar Refractivity
64.8707
Polarizability
25.013578
Polar Surface Area
43.32
Rotatable Bonds
1
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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