Molecule

ID:33913

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂FN₃O
Molecular Mass
257.2629832
Exact Mass
257.09644024
Charge
0
InChI
InChI=1S/C14H12FN3O/c15-10-3-1-8(2-4-10)9-5-12-11(13(19)6-9)7-17-14(16)18-12/h1-4,7,9H,5-6H2,(H2,16,17,18)
InChIKey
CWTONXLSVLUGHC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
15.500429
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.644781
LogD (pH = 7.4)
1.6449137
Log P
1.6449153
Molar Refractivity
70.0736
Polarizability
25.64938
Polar Surface Area
68.87
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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