Molecule

ID:17827

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O₂
Molecular Mass
262.30762
Exact Mass
262.14297584
Charge
0
InChI
InChI=1S/C13H18N4O2/c1-8-14-16-17(15-8)13-5-9-2-10(6-13)4-12(3-9,7-13)11(18)19/h9-10H,2-7H2,1H3,(H,18,19)
InChIKey
YUUZUFCTNHPCED-UHFFFAOYSA-N
Canonic Smiles
Cc1nnn(n1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C12(n3nnc(n3)C)CC3(CC(C1)CC(C2)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.899793
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19282521
LogD (pH = 7.4)
-1.4429353
Log P
1.7993888
Molar Refractivity
79.6586
Polarizability
25.811863
Polar Surface Area
80.9
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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