Molecule

ID:38192

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c1-2-12-6(11)7(3-8,4-9)5-10/h9-10H,2,4-5H2,1H3
InChIKey
HGVQHRQGBBJFAI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C#N)(CO)CO
Isomeric Smiles
C(C(CO)(C#N)C(=O)OCC)O
Calculated Properties
JChem
Acid pKa
13.808773
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2330081
LogD (pH = 7.4)
-1.2330083
Log P
-1.2330081
Molar Refractivity
40.1097
Polarizability
15.632933
Polar Surface Area
90.55
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
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Molecule Details
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References
Bioactivity
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