Molecule

ID:60509

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-2-17-8-7-11(14)13-10-6-4-3-5-9(10)12(15)16/h3-6H,2,7-8H2,1H3,(H,13,14)(H,15,16)
InChIKey
OUVOOKBUXBYSLI-UHFFFAOYSA-N
Canonic Smiles
CCOCCC(=O)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)CCOCC)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5601923
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.0045009647
LogD (pH = 7.4)
-1.4182822
Log P
1.9382383
Molar Refractivity
64.0786
Polarizability
23.797073
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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