Molecule

ID:119817

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄
Molecular Mass
147.12926
Exact Mass
147.05315777
Charge
0
InChI
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)
InChIKey
HOKKHZGPKSLGJE-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)O)CC(=O)O
Isomeric Smiles
C(C(=O)O)C(C(=O)O)NC
Calculated Properties
JChem
Acid pKa
1.4571203
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.8783696
LogD (pH = 7.4)
-5.6304536
Log P
-3.2736425
Molar Refractivity
31.3073
Polarizability
12.69048
Polar Surface Area
86.63
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
References
Bioactivity
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