Molecule

ID:23691

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-17-10-4-2-9(3-5-10)8-13-11(14)6-7-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
UCWWQJUWQZSRDW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNC(=O)CCC(=O)O
Isomeric Smiles
C(=O)(NCc1ccc(cc1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.1739454
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7583225
LogD (pH = 7.4)
-2.4659624
Log P
0.5850523
Molar Refractivity
61.3317
Polarizability
23.816088
Polar Surface Area
75.63
Rotatable Bonds
6
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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