Molecule

ID:68830

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₄
Molecular Mass
243.29944
Exact Mass
243.14705816
Charge
0
InChI
InChI=1S/C12H21NO4/c1-8-6-5-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKey
OBOHPFVTEILYQF-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1C(=O)O)C(=O)OC(C)(C)C
Isomeric Smiles
C1(C(CCCN1C(=O)OC(C)(C)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.10692
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.58845276
LogD (pH = 7.4)
-1.0989832
Log P
1.9955932
Molar Refractivity
62.132
Polarizability
24.582556
Polar Surface Area
66.84
Rotatable Bonds
3
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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