Molecule

ID:53257

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c1-12-8(6-9(11-12)10(14)15)7-13-4-2-3-5-13/h6H,2-5,7H2,1H3,(H,14,15)
InChIKey
YRHSTHWBKJAACS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(n(n1)C)CN1CCCC1
Isomeric Smiles
c1c(n(nc1C(=O)O)C)CN1CCCC1
Calculated Properties
JChem
Acid pKa
2.8733585
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0174782
LogD (pH = 7.4)
-2.1038098
Log P
-2.018434
Molar Refractivity
67.8068
Polarizability
21.275366
Polar Surface Area
58.36
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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