Molecule

ID:38553

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃NO₄
Molecular Mass
257.32602
Exact Mass
257.16270822
Charge
0
InChI
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-10(11(15)16)8-9-6-4-5-7-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
GBTWGGHVJJRREA-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCC1
Isomeric Smiles
C1CCC(C1)CC(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.1692014
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.2450321
LogD (pH = 7.4)
-0.46126643
Log P
2.5929077
Molar Refractivity
66.4437
Polarizability
26.41152
Polar Surface Area
75.63
Rotatable Bonds
6
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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