Molecule

ID:37690

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₃
Molecular Mass
145.15644
Exact Mass
145.07389322
Charge
0
InChI
InChI=1S/C6H11NO3/c1-4(2)3-7-5(8)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)
InChIKey
KTICXCJIBMTSRP-UHFFFAOYSA-N
Canonic Smiles
CC(CNC(=O)C(=O)O)C
Isomeric Smiles
C(=O)(C(=O)O)NCC(C)C
Calculated Properties
JChem
Acid pKa
3.2805135
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.822457
LogD (pH = 7.4)
-3.036754
Log P
0.39728504
Molar Refractivity
34.9017
Polarizability
13.605074
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
No Data Available
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Molecule Details
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References
Bioactivity
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