Molecule
ID:122245
General Information
Molecular Formula
C₁₃H₁₈N₄O₂
Molecular Mass
262.30762
Exact Mass
262.14297584
Charge
0
InChI
InChI=1S/C13H18N4O2/c1-5-17-9(4)12(8(3)16-17)10-7-11(15-14-10)13(18)19-6-2/h7H,5-6H2,1-4H3,(H,14,15)
InChIKey
MXIRNVJFUPRYBP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1n[nH]c(c1)c1c(C)nn(c1C)CC
Isomeric Smiles
c1(c2cc(n[nH]2)C(=O)OCC)c(nn(c1C)CC)C
Calculated Properties
JChem
Acid pKa
8.937379
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5050871
LogD (pH = 7.4)
1.4942628
Log P
1.506391
Molar Refractivity
84.5542
Polarizability
28.296488
Polar Surface Area
72.8
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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