Molecule

ID:45812

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c1-6(2)5-7(10)9-4-3-8(11)12/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
FPGIUJGAKPQJQX-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)NCCC(=O)O)C
Isomeric Smiles
C(=O)(CCNC(=O)CC(C)C)O
Calculated Properties
JChem
Acid pKa
4.659008
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5581061
LogD (pH = 7.4)
-2.3357882
Log P
0.3405074
Molar Refractivity
43.9231
Polarizability
17.246698
Polar Surface Area
66.4
Rotatable Bonds
5
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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