Molecule

ID:56990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-2-13-7-9(12(15)16)11(14)8-5-3-4-6-10(8)13/h3-7H,2H2,1H3,(H,15,16)
InChIKey
ZSEJADLCFCHIGX-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(C(=O)O)c(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)c(cn2CC)C(=O)O
Calculated Properties
JChem
Acid pKa
6.195552
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.650181
LogD (pH = 7.4)
0.5012023
Log P
1.7299134
Molar Refractivity
60.0764
Polarizability
22.12309
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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