Molecule

ID:42428

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,12H2,1-2H3
InChIKey
CDERUSRLTMBUMA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccc(cc1)N)C(=O)OC
Isomeric Smiles
C(C(=O)OC)(C(=O)OC)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
14.4558735
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.788911
LogD (pH = 7.4)
0.8082824
Log P
0.80853516
Molar Refractivity
57.8959
Polarizability
22.248695
Polar Surface Area
78.62
Rotatable Bonds
5
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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