Molecule

ID:15179

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-7-6-12(5-4-10(14)15)8(2)11(7)9(3)13/h6H,4-5H2,1-3H3,(H,14,15)
InChIKey
BCCXXQHSIPJVDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cc(c(c1C)C(=O)C)C
Isomeric Smiles
c1(c(n(cc1C)CCC(=O)O)C)C(=O)C
Calculated Properties
JChem
Acid pKa
4.4838486
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.20766196
LogD (pH = 7.4)
-1.5595634
Log P
1.2624322
Molar Refractivity
57.0912
Polarizability
21.370615
Polar Surface Area
59.3
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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