Molecule

ID:115457

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₄O
Molecular Mass
244.2244632
Exact Mass
244.07603915
Charge
0
InChI
InChI=1S/C12H9FN4O/c1-7-10-6-14-17(11(10)12(18)16-15-7)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,16,18)
InChIKey
OLSKJBVIZNKUAZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc2c1c(=O)[nH]nc2C
Isomeric Smiles
c12c(cnn1c1ccc(cc1)F)c(n[nH]c2=O)C
Calculated Properties
JChem
Acid pKa
10.811975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.98355377
LogD (pH = 7.4)
0.98340666
Log P
0.9835557
Molar Refractivity
64.4519
Polarizability
23.621204
Polar Surface Area
59.28
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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