Molecule

ID:53628

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₅
Molecular Mass
189.16594
Exact Mass
189.06372246
Charge
0
InChI
InChI=1S/C7H11NO5/c1-3-12-6(9)5(8-11)7(10)13-4-2/h11H,3-4H2,1-2H3
InChIKey
QOPCUMZEDYLUDO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=NO)C(=O)OCC
Isomeric Smiles
C(=NO)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
0.6205008
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.8680281
LogD (pH = 7.4)
-0.8693632
Log P
1.5070186
Molar Refractivity
42.6417
Polarizability
16.77394
Polar Surface Area
85.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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