Molecule

ID:53823

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂
Molecular Mass
249.30886
Exact Mass
249.14772686
Charge
0
InChI
InChI=1S/C13H19N3O2/c1-9-6-5-7-10(8-9)11(14)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H2,14,15)(H,16,17)
InChIKey
USDZEIIDZXWZRE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C(/c1cccc(c1)C)\N
Isomeric Smiles
c1(cccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N)C
Calculated Properties
JChem
Acid pKa
8.896921
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.483959
LogD (pH = 7.4)
2.4786534
Log P
2.490937
Molar Refractivity
70.6519
Polarizability
26.895538
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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