Molecule

ID:36267

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁NO₄
Molecular Mass
255.31014
Exact Mass
255.14705816
Charge
0
InChI
InChI=1S/C13H21NO4/c1-7-5-14(6-8(2)18-7)11(15)9-10(12(16)17)13(9,3)4/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKey
MCCIXOYTXXAQIM-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)C(=O)C1C(C1(C)C)C(=O)O
Isomeric Smiles
C1(C(C1C(=O)O)C(=O)N1CC(OC(C1)C)C)(C)C
Calculated Properties
JChem
Acid pKa
4.4482293
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.46594825
LogD (pH = 7.4)
-2.2290485
Log P
0.62132037
Molar Refractivity
64.8342
Polarizability
25.698845
Polar Surface Area
66.84
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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