Molecule

ID:14068

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-7-4-3-5-8-10(7)13-6-9(11(8)14)12(15)16/h3-6H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
HYXADUGUMNZZHQ-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1[nH]cc(c2=O)C(=O)O
Isomeric Smiles
c12c(c(=O)c(c[nH]2)C(=O)O)cccc1CC
Calculated Properties
JChem
Acid pKa
5.9566407
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3685782
LogD (pH = 7.4)
1.2551587
Log P
2.4951632
Molar Refractivity
60.7352
Polarizability
22.048542
Polar Surface Area
66.4
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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