Molecule

ID:123964

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-14-11(15)7-10(13(16)17)12(14)8-3-5-9(18-2)6-4-8/h3-6,10,12H,7H2,1-2H3,(H,16,17)
InChIKey
QNSWMCHYUYYFKA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1C(CC(=O)N1C)C(=O)O
Isomeric Smiles
C1(C(N(C(=O)C1)C)c1ccc(cc1)OC)C(=O)O
Calculated Properties
Provided by Enamine
CLogP
1.37
H Donor
1
Polar Surface Area
66.84
Rotatable Bonds
3
JChem
Log P
0.65
LogD (pH = 7.4)
-2.47
LogD (pH = 5.5)
-0.80
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
66.84
Molar Refractivity
63
Polarizability
25.24
Acid pKa
4.06
Lipinski's Rule of Five
true
LOG S
-1.52
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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