Molecule

ID:45791

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-5(2)7(11)8(3)4-6(9)10/h5H,4H2,1-3H3,(H,9,10)
InChIKey
OUZLKVNNBZFQRE-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)N(CC(=O)O)C)C
Isomeric Smiles
C(=O)(N(CC(=O)O)C)C(C)C
Calculated Properties
JChem
Acid pKa
4.162761
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.215424
LogD (pH = 7.4)
-2.9198782
Log P
0.13856924
Molar Refractivity
39.5453
Polarizability
15.423447
Polar Surface Area
57.61
Rotatable Bonds
3
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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