Molecule

ID:45790

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c1-5(2)6(10)9-8(3,4)7(11)12/h5H,1-4H3,(H,9,10)(H,11,12)
InChIKey
ADDMVRJIQGPVTE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NC(C(=O)O)(C)C)C
Isomeric Smiles
N(C(=O)C(C)C)C(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
4.160009
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.440186
LogD (pH = 7.4)
-2.1438444
Log P
0.9164233
Molar Refractivity
43.8558
Polarizability
17.246698
Polar Surface Area
66.4
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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