Molecule

ID:69592

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₄
Molecular Mass
189.209
Exact Mass
189.10010797
Charge
0
InChI
InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)
InChIKey
QVHJQCGUWFKTSE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(C(C)NC(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
3.9908156
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6049154
LogD (pH = 7.4)
-2.2509282
Log P
0.91338605
Molar Refractivity
45.3703
Polarizability
17.99616
Polar Surface Area
75.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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