Molecule

ID:16695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-2-15-8-3-4-9-7(5-8)6-10(12-9)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
InChIKey
KZMBIHHDQRATDI-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)cc([nH]2)C(=O)O
Isomeric Smiles
c12c([nH]c(c1)C(=O)O)ccc(c2)OCC
Calculated Properties
JChem
Acid pKa
3.6023808
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.04433262
LogD (pH = 7.4)
-1.4934776
Log P
1.8487285
Molar Refractivity
55.49
Polarizability
22.219763
Polar Surface Area
62.32
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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