Molecule

ID:36273

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,17,18)
InChIKey
DQYGRMHIKHASHW-UHFFFAOYSA-N
Canonic Smiles
CN1CCCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(CCC1)C)(C)C
Calculated Properties
JChem
Acid pKa
4.2959304
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7914035
LogD (pH = 7.4)
-2.8594458
Log P
-2.7792165
Molar Refractivity
67.8376
Polarizability
26.497253
Polar Surface Area
60.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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