Molecule

ID:116657

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FN₂O₂
Molecular Mass
220.1997632
Exact Mass
220.06480576
Charge
0
InChI
InChI=1S/C11H9FN2O2/c12-8-2-1-3-10(4-8)14-6-9(13-7-15)5-11(14)16/h1-4,9H,5-6H2
InChIKey
PQNLRLPMLAGWLQ-UHFFFAOYSA-N
Canonic Smiles
O=C=NC1CC(=O)N(C1)c1cccc(c1)F
Isomeric Smiles
N1(C(=O)CC(C1)N=C=O)c1cc(F)ccc1
Calculated Properties
JChem
Acid pKa
16.928585
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0016886
LogD (pH = 7.4)
1.0016886
Log P
1.0016886
Molar Refractivity
53.433
Polarizability
20.266533
Polar Surface Area
49.74
Rotatable Bonds
2
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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