Molecule

ID:83308

General Information
Structure
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-6-3-7(2)5-12(4-6)8-9(13)11(15)10(8)14/h3-5H,1-2H3
InChIKey
OACNZAJFAFMLQM-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c[n+](c1)C1=C([O-])C(=O)C1=O
Isomeric Smiles
[n+]1(cc(cc(c1)C)C)C1=C([O-])C(=O)C1=O
Calculated Properties
JChem
Acid pKa
2.2929485
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.637993
LogD (pH = 7.4)
-2.6381783
Log P
-2.408713
Molar Refractivity
67.2231
Polarizability
20.189938
Polar Surface Area
61.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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