Molecule

ID:12945

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8-6-11(14)13(7-12(15)16)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,15,16)
InChIKey
VKKWCKNFSMMXJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(=O)cc(c2c1cccc2)C
Isomeric Smiles
c1ccc2c(c1)c(cc(=O)n2CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9216568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3462445
LogD (pH = 7.4)
-1.9636831
Log P
1.2385863
Molar Refractivity
58.7617
Polarizability
22.201479
Polar Surface Area
57.61
Rotatable Bonds
2
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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