Molecule

ID:45649

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄
Molecular Mass
175.18242
Exact Mass
175.0844579
Charge
0
InChI
InChI=1S/C7H13NO4/c1-7(2,6(10)11)8-5(9)4-12-3/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKey
AYQUPUYZPZPPOX-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)NC(C(=O)O)(C)C
Isomeric Smiles
C(C(=O)O)(NC(=O)COC)(C)C
Calculated Properties
JChem
Acid pKa
3.8511992
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.153984
LogD (pH = 7.4)
-3.73934
Log P
-0.50122035
Molar Refractivity
41.1078
Polarizability
16.180851
Polar Surface Area
75.63
Rotatable Bonds
4
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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