Molecule

ID:76998

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-15-7-4-2-6(3-5-7)9(12)8(11)10(13)14/h2-5,8-9,12H,11H2,1H3,(H,13,14)
InChIKey
YEMITEDRQMFNKS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(C(C(=O)O)N)O
Isomeric Smiles
O(c1ccc(cc1)C(O)C(N)C(=O)O)C
Calculated Properties
JChem
Acid pKa
1.8579292
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.2612407
LogD (pH = 7.4)
-2.2736921
Log P
-2.2613075
Molar Refractivity
52.787
Polarizability
21.067318
Polar Surface Area
92.78
Rotatable Bonds
4
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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