Molecule

ID:30682

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-2-18-11-6-4-3-5-10(11)14-8-9(13(16)17)7-12(14)15/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKey
OBDVPBLMUOHJQO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccccc1N1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1c(OCC)cccc1
Calculated Properties
Provided by Enamine
CLogP
2.17
H Donor
1
Polar Surface Area
66.84
Rotatable Bonds
4
JChem
Log P
0.88
LogD (pH = 7.4)
-2.28
LogD (pH = 5.5)
-0.63
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Polar Surface Area
66.84
Molar Refractivity
64
Polarizability
24.94
Acid pKa
4.00
Lipinski's Rule of Five
true
LOG S
-2.18
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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