Molecule

ID:44084

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀FN₃O₂
Molecular Mass
235.2144032
Exact Mass
235.0757048
Charge
0
InChI
InChI=1S/C11H10FN3O2/c1-7-10(11(16)17)13-14-15(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,16,17)
InChIKey
ATHWFQXBAUJWOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1C)Cc1ccc(cc1)F
Isomeric Smiles
c1(nnn(c1C)Cc1ccc(F)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.854853
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4633274
LogD (pH = 7.4)
-1.359177
Log P
2.1303997
Molar Refractivity
70.1813
Polarizability
21.507704
Polar Surface Area
68.01
Rotatable Bonds
3
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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