Molecule

ID:59961

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c14-11(15)7-4-8-13-12(16)17-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,16)(H,14,15)
InChIKey
STQMDRQJSNKUAW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNC(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(OCc1ccccc1)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.042597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.07217886
LogD (pH = 7.4)
-1.5933206
Log P
1.5408093
Molar Refractivity
61.1378
Polarizability
23.83063
Polar Surface Area
75.63
Rotatable Bonds
7
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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