Molecule
ID:123453
General Information
Molecular Formula
C₁₃H₂₂N₂O₃
Molecular Mass
254.32538
Exact Mass
254.16304257
Charge
0
InChI
InChI=1S/C13H22N2O3/c1-14-6-8-15(9-7-14)11(16)10-13(12(17)18)4-2-3-5-13/h2-10H2,1H3,(H,17,18)
InChIKey
UEHXOGWGTWXDNF-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)CC1(CCCC1)C(=O)O
Isomeric Smiles
C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCC1
Calculated Properties
Provided by Enamine
CLogP
-0.73
H Donor
1
Polar Surface Area
60.85
Rotatable Bonds
3
JChem
Log P
-1.89
LogD (pH = 7.4)
-2.28
LogD (pH = 5.5)
-1.88
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
60.85
Molar Refractivity
67
Polarizability
27.88
Acid pKa
4.26
Lipinski's Rule of Five
true
LOG S
-0.95
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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