Molecule

ID:64922

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₄O₂
Molecular Mass
236.27034
Exact Mass
236.12732577
Charge
0
InChI
InChI=1S/C11H16N4O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3,(H2,12,13,14)
InChIKey
CCGFCEXVKKHXQK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
n1c(ncc2c1CN(C2)C(=O)OC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
16.431686
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5727933
LogD (pH = 7.4)
0.57382345
Log P
0.5738366
Molar Refractivity
63.6442
Polarizability
23.783474
Polar Surface Area
81.34
Rotatable Bonds
2
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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