Molecule

ID:42010

General Information
Structure
Molecular Formula
C₁₁H₈FN₃O
Molecular Mass
217.1991232
Exact Mass
217.06514011
Charge
0
InChI
InChI=1S/C11H8FN3O/c12-9-1-3-10(4-2-9)16-7-11(15)8(5-13)6-14/h1-4H,7,15H2
InChIKey
NNLDSVVWXFNCNC-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(COc1ccc(cc1)F)N)C#N
Isomeric Smiles
C(=C(COc1ccc(F)cc1)N)(C#N)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8441109
LogD (pH = 7.4)
0.844111
Log P
0.844111
Molar Refractivity
56.7986
Polarizability
20.517561
Polar Surface Area
82.83
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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