Molecule

ID:71970

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClFN₃O
Molecular Mass
217.6279632
Exact Mass
217.04181782
Charge
0
InChI
InChI=1S/C8H9ClFN3O/c9-8-11-5-6(10)7(12-8)13-1-3-14-4-2-13/h5H,1-4H2
InChIKey
WSPHSTZJODFDMB-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(nc1N1CCOCC1)Cl
Isomeric Smiles
c1nc(nc(c1F)N1CCOCC1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5849792
LogD (pH = 7.4)
1.5849886
Log P
1.5849887
Molar Refractivity
52.2539
Polarizability
18.865442
Polar Surface Area
38.25
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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