Molecule

ID:105949

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₄
Molecular Mass
213.2304
Exact Mass
213.10010797
Charge
0
InChI
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)
InChIKey
VLSMHEGGTFMBBZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1C(CNC1C(=O)O)C(=C)C
Isomeric Smiles
CC(=C)C1CNC(C1CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7361971
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.3863163
LogD (pH = 7.4)
-5.153439
Log P
-2.3627985
Molar Refractivity
52.201
Polarizability
20.809425
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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