Molecule

ID:53813

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈FN₃O₂
Molecular Mass
267.2993232
Exact Mass
267.13830505
Charge
0
InChI
InChI=1S/C13H18FN3O2/c1-8-5-6-9(7-10(8)14)11(15)16-17-12(18)19-13(2,3)4/h5-7H,1-4H3,(H2,15,16)(H,17,18)
InChIKey
NYJHLYTWIXNWKQ-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1ccc(c(c1)F)C)\N
Isomeric Smiles
N(/N=C(/c1ccc(c(c1)F)C)\N)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.896193
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6305344
LogD (pH = 7.4)
2.6214736
Log P
2.633639
Molar Refractivity
70.8683
Polarizability
26.607656
Polar Surface Area
76.71
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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