Molecule

ID:103311

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁NO₅
Molecular Mass
177.15524
Exact Mass
177.06372246
Charge
0
InChI
InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
InChIKey
JYXGIOKAKDAARW-UHFFFAOYSA-N
Canonic Smiles
OCCN(CC(=O)O)CC(=O)O
Isomeric Smiles
OCCN(CC(=O)O)CC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-7.92
LogD (pH = 5.5)
-4.76
Log P
-1.96
Rotatable Bonds
6
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
3.33
Polar Surface Area
98.07
Polarizability
16.21
Molar Refractivity
38.45
LOG S
0.73
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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