Molecule

ID:71219

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅FN₄O₂
Molecular Mass
326.3250032
Exact Mass
326.11790396
Charge
0
InChI
InChI=1S/C17H15FN4O2/c1-10(2)16-19-20-21-22(16)13-8-11(7-12(9-13)17(23)24)14-5-3-4-6-15(14)18/h3-10H,1-2H3,(H,23,24)
InChIKey
OVAUJVKCTKBWRO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)n1nnnc1C(C)C)c1ccccc1F
Isomeric Smiles
c1(cc(cc(c1)n1nnnc1C(C)C)C(=O)O)c1c(cccc1)F
Calculated Properties
JChem
Acid pKa
3.8348448
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.15621
LogD (pH = 7.4)
0.57873005
Log P
3.824767
Molar Refractivity
89.2438
Polarizability
34.03312
Polar Surface Area
80.9
Rotatable Bonds
4
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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