Molecule

ID:36264

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉NO₄
Molecular Mass
241.28356
Exact Mass
241.13140809
Charge
0
InChI
InChI=1S/C12H19NO4/c1-12(2)8(9(12)11(16)17)10(15)13-5-3-7(14)4-6-13/h7-9,14H,3-6H2,1-2H3,(H,16,17)
InChIKey
WKEYDOIFIIWHHI-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CCC(CC1)O)(C)C
Calculated Properties
JChem
Acid pKa
4.385121
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8206056
LogD (pH = 7.4)
-3.5747035
Log P
-0.67526966
Molar Refractivity
60.6464
Polarizability
23.80365
Polar Surface Area
77.84
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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