Molecule

ID:65246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-8(14)6-7-13-11(15)9-4-2-3-5-10(9)12(13)16/h2-5H,6-7H2,1H3
InChIKey
ONTXCMXICQNNNO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)C
Calculated Properties
JChem
Acid pKa
19.202875
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.96172065
LogD (pH = 7.4)
0.96172065
Log P
0.96172065
Molar Refractivity
58.5466
Polarizability
21.604328
Polar Surface Area
54.45
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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