Molecule

ID:83309

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₃
Molecular Mass
231.24722
Exact Mass
231.08954328
Charge
0
InChI
InChI=1S/C13H13NO3/c1-13(2,3)8-4-6-14(7-5-8)9-10(15)12(17)11(9)16/h4-7H,1-3H3
InChIKey
SWUINJJRYHJCOV-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=C(C1=O)[n+]1ccc(cc1)C(C)(C)C)[O-]
Isomeric Smiles
[n+]1(ccc(cc1)C(C)(C)C)C1=C([O-])C(=O)C1=O
Calculated Properties
JChem
Acid pKa
2.4437158
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.1197019
LogD (pH = 7.4)
-2.119964
Log P
-1.8904996
Molar Refractivity
75.8066
Polarizability
23.925854
Polar Surface Area
61.08
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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