Molecule

ID:14924

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-2-12(15)10-7-14(8-13(16)17)11-6-4-3-5-9(10)11/h3-7H,2,8H2,1H3,(H,16,17)
InChIKey
IZMLOIAYSUBGRJ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cn(c2c1cccc2)CC(=O)O
Isomeric Smiles
c12c(n(cc1C(=O)CC)CC(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
4.1849613
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6989222
LogD (pH = 7.4)
-1.0117819
Log P
2.0318506
Molar Refractivity
63.1555
Polarizability
25.303019
Polar Surface Area
59.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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