Molecule

ID:37679

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-3-5(4-2)8-6(9)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
JEHWLPWXBVPHNT-UHFFFAOYSA-N
Canonic Smiles
CCC(NC(=O)C(=O)O)CC
Isomeric Smiles
C(=O)(C(=O)O)NC(CC)CC
Calculated Properties
JChem
Acid pKa
3.388053
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.15118
LogD (pH = 7.4)
-2.4404414
Log P
0.9714097
Molar Refractivity
39.3729
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
No Data Available
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Molecule Details
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References
Bioactivity
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