Molecule

ID:16405

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-8-4-3-5-10-11(17-7-12(15)16)6-9(2)14-13(8)10/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
CXMXXTAIGYFCOE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(OCC(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
c12c(nc(cc1OCC(=O)O)C)c(ccc2)C
Calculated Properties
JChem
Acid pKa
3.776171
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.114780605
LogD (pH = 7.4)
-0.6861309
Log P
0.14533636
Molar Refractivity
62.1598
Polarizability
25.334692
Polar Surface Area
59.42
Rotatable Bonds
3
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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