Molecule

ID:77397

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-4-6(10)9-8(2,3)5-7(11)12/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12)
InChIKey
XOQMWEWYWXJOAN-UHFFFAOYSA-N
Canonic Smiles
C=CC(=O)NC(CC(=O)O)(C)C
Isomeric Smiles
OC(=O)CC(NC(=O)C=C)(C)C
Calculated Properties
JChem
Acid pKa
4.583822
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6033474
LogD (pH = 7.4)
-2.3784633
Log P
0.36182848
Molar Refractivity
43.8513
Polarizability
16.997044
Polar Surface Area
66.4
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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