Molecule

ID:45784

General Information
Structure
Molecular Formula
C₆H₁₁NO₃
Molecular Mass
145.15644
Exact Mass
145.07389322
Charge
0
InChI
InChI=1S/C6H11NO3/c1-4(2)6(10)7-3-5(8)9/h4H,3H2,1-2H3,(H,7,10)(H,8,9)
InChIKey
DCICDMMXFIELDF-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)NCC(=O)O)C
Isomeric Smiles
C(=O)(NCC(=O)O)C(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-3.21
LogD (pH = 5.5)
-1.53
Log P
-0.09
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.06
Polar Surface Area
66.40
Polarizability
14.57
Molar Refractivity
34.65
LOG S
-0.69
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
References
Bioactivity
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