Molecule

ID:12643

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-7-3-4-10-8(5-7)11(14)9(12(15)16)6-13(10)2/h3-6H,1-2H3,(H,15,16)
InChIKey
BRENAYCUDGIHED-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)O
Isomeric Smiles
c1(ccc2c(c1)c(=O)c(cn2C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
6.225601
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8116887
LogD (pH = 7.4)
0.68590194
Log P
1.8865268
Molar Refractivity
60.369
Polarizability
22.048067
Polar Surface Area
57.61
Rotatable Bonds
1
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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