Molecule

ID:50649

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O₂
Molecular Mass
261.31956
Exact Mass
261.14772686
Charge
0
InChI
InChI=1S/C14H19N3O2/c1-9-5-11-10(7-16-12(11)15-6-9)8-17-13(18)19-14(2,3)4/h5-7H,8H2,1-4H3,(H,15,16)(H,17,18)
InChIKey
LOQBDOARKSNITE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1c[nH]c2c1cc(C)cn2
Isomeric Smiles
c1(cnc2c(c1)c(c[nH]2)CNC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
14.632703
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3058963
LogD (pH = 7.4)
2.3524508
Log P
2.3530846
Molar Refractivity
73.3278
Polarizability
28.68238
Polar Surface Area
67.01
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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