Molecule
ID:36247
General Information
Molecular Formula
C₁₃H₂₂N₂O₄
Molecular Mass
270.32478
Exact Mass
270.15795719
Charge
0
InChI
InChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)
InChIKey
AODQYMOBHVHVCZ-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCN(CC1)CCO)(C)C
Calculated Properties
JChem
Acid pKa
4.0994864
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.2698228
LogD (pH = 7.4)
-3.8374934
Log P
-3.2871623
Molar Refractivity
69.2645
Polarizability
27.159048
Polar Surface Area
81.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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