Molecule

ID:45792

General Information
Structure
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-5(2)7(11)8-4-3-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKey
RLKJCGBSXJCYIQ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCCC(=O)O)C
Isomeric Smiles
C(=O)(NCCC(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
4.5737667
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.82189006
LogD (pH = 7.4)
-2.596504
Log P
0.15190591
Molar Refractivity
39.348
Polarizability
15.423447
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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