Molecule

ID:17828

General Information
Structure
Molecular Formula
C₁₄H₂₀N₄O₂
Molecular Mass
276.3342
Exact Mass
276.1586259
Charge
0
InChI
InChI=1S/C14H20N4O2/c1-9-15-17-18(16-9)14-5-10-2-11(6-14)4-13(3-10,8-14)7-12(19)20/h10-11H,2-8H2,1H3,(H,19,20)
InChIKey
CWCSWNJTYZOFSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
Isomeric Smiles
C12(CC3(CC(C1)CC(C2)C3)CC(=O)O)n1nc(nn1)C
Calculated Properties
JChem
Acid pKa
4.069346
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.31868404
LogD (pH = 7.4)
-1.3785955
Log P
1.7621665
Molar Refractivity
84.2078
Polarizability
27.563126
Polar Surface Area
80.9
Rotatable Bonds
3
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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