Molecule

ID:115337

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈FN₃O₂
Molecular Mass
327.3528232
Exact Mass
327.13830505
Charge
0
InChI
InChI=1S/C18H18FN3O2/c1-10-15(8-9-16(23)24)11(2)20-18-17(10)12(3)21-22(18)14-6-4-13(19)5-7-14/h4-7H,8-9H2,1-3H3,(H,23,24)
InChIKey
WCQDBBYWDVLGJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2c(c1C)c(C)nn2c1ccc(cc1)F
Isomeric Smiles
c12n(nc(c1c(c(c(n2)C)CCC(=O)O)C)C)c1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
4.4233856
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9537456
LogD (pH = 7.4)
0.23548722
Log P
2.7842698
Molar Refractivity
88.8923
Polarizability
34.328983
Polar Surface Area
68.01
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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