Molecule

ID:33052

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-18-11-4-2-9(3-5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)
InChIKey
GQWNIXGHJLCLCG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1CC(CC1=O)C(=O)O
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)OC
Calculated Properties
Provided by Enamine
CLogP
1.31
H Donor
1
Polar Surface Area
66.84
Rotatable Bonds
4
JChem
Log P
0.59
LogD (pH = 7.4)
-2.61
LogD (pH = 5.5)
-0.99
Rotatable Bonds
4
H Donor
1
H Acceptors
4
Polar Surface Area
66.84
Molar Refractivity
64
Polarizability
24.57
Acid pKa
3.93
Lipinski's Rule of Five
true
LOG S
-1.69
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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