Molecule

ID:45751

General Information
Structure
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-12(2,11(15)16)13-10(14)8-4-6-9(17-3)7-5-8/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKey
SOBFUPFQMSCBKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)NC(C(=O)O)(C)C
Isomeric Smiles
C(=O)(NC(C(=O)O)(C)C)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.2735624
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.83854806
LogD (pH = 7.4)
-2.062171
Log P
1.3694043
Molar Refractivity
61.7881
Polarizability
23.6101
Polar Surface Area
75.63
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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