Molecule

ID:114396

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂FN₅O
Molecular Mass
273.2656832
Exact Mass
273.10258825
Charge
0
InChI
InChI=1S/C13H12FN5O/c14-10-3-1-9(2-4-10)13-17-16-11-5-6-12(18-19(11)13)20-8-7-15/h1-6H,7-8,15H2
InChIKey
KSEAZCACFHUSAG-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc2n(n1)c(nn2)c1ccc(cc1)F
Isomeric Smiles
n12c(nnc1ccc(n2)OCCN)c1ccc(cc1)F
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4615462
LogD (pH = 7.4)
-0.35435703
Log P
1.4997956
Molar Refractivity
94.0343
Polarizability
27.351168
Polar Surface Area
78.33
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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