Molecule

ID:37702

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-4-7(2,3)8-5(9)6(10)11/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKey
SXYKFPNCYFZNQK-UHFFFAOYSA-N
Canonic Smiles
CCC(NC(=O)C(=O)O)(C)C
Isomeric Smiles
C(=O)(C(=O)O)NC(CC)(C)C
Calculated Properties
JChem
Acid pKa
3.3828905
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3939121
LogD (pH = 7.4)
-2.6825902
Log P
0.72946393
Molar Refractivity
39.4871
Polarizability
15.423447
Polar Surface Area
66.4
Rotatable Bonds
3
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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