Molecule

ID:115459

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃FN₄O
Molecular Mass
272.2776232
Exact Mass
272.10733928
Charge
0
InChI
InChI=1S/C14H13FN4O/c1-8(2)12-11-7-16-19(13(11)14(20)18-17-12)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H,18,20)
InChIKey
DCYMIIOQZFSCFC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C(C)C
Isomeric Smiles
c12c(n(nc2)c2ccc(cc2)F)c(=O)[nH]nc1C(C)C
Calculated Properties
JChem
Acid pKa
10.797334
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2270758
LogD (pH = 7.4)
2.2269237
Log P
2.2270777
Molar Refractivity
73.6533
Polarizability
27.283026
Polar Surface Area
59.28
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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