Molecule

ID:99250

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈FN₃O₂
Molecular Mass
221.1878232
Exact Mass
221.06005473
Charge
0
InChI
InChI=1S/C10H8FN3O2/c11-6-1-3-7(4-2-6)14-9(12)8(5-13-14)10(15)16/h1-5H,12H2,(H,15,16)
InChIKey
MZPQLGKWWLMKEO-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)n1ncc(c1N)C(=O)O
Isomeric Smiles
n1(c2ccc(cc2)F)c(c(C(=O)O)cn1)N
Calculated Properties
JChem
Acid pKa
4.106834
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.3450951
LogD (pH = 7.4)
-1.3359216
Log P
1.7697142
Molar Refractivity
55.846
Polarizability
20.616035
Polar Surface Area
81.14
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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