Molecule

ID:118481

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7(14)10-6-13-11-4-3-8(5-9(10)11)12(15)16-2/h3-6,13H,1-2H3
InChIKey
LXTFSAFFYUCWCX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)c(c[nH]2)C(=O)C
Isomeric Smiles
c1(c2cc(C(=O)OC)ccc2[nH]c1)C(=O)C
Calculated Properties
JChem
Acid pKa
12.747851
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6331322
LogD (pH = 7.4)
1.6331304
Log P
1.6331323
Molar Refractivity
59.5726
Polarizability
23.692379
Polar Surface Area
59.16
Rotatable Bonds
3
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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