Molecule

ID:104341

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₄
Molecular Mass
161.15584
Exact Mass
161.06880784
Charge
0
InChI
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
XLBVNMSMFQMKEY-UHFFFAOYSA-N
Canonic Smiles
CNC(C(=O)O)CCC(=O)O
Isomeric Smiles
CNC(CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5779917
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.1190033
LogD (pH = 7.4)
-5.872827
Log P
-3.0011148
Molar Refractivity
36.0623
Polarizability
14.494345
Polar Surface Area
86.63
Rotatable Bonds
5
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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