Molecule

ID:50314

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-8-4-5-10(12(14)15)11(13-8)17-7-9-3-2-6-16-9/h4-5,9H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
LUBBBUOKBZZLOO-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(n1)OCC1CCCO1)C(=O)O
Isomeric Smiles
c1(c(nc(cc1)C)OCC1OCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.4803324
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.33091936
LogD (pH = 7.4)
-1.4337529
Log P
1.3999017
Molar Refractivity
60.7802
Polarizability
23.440248
Polar Surface Area
68.65
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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