Molecule

ID:117179

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-7(13)12-9-5-3-2-4-8(9)6-10(12)11(14)15/h2-5,10H,6H2,1H3,(H,14,15)
InChIKey
OGMIMMRKTFZDKW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1C(Cc2c1cccc2)C(=O)O
Isomeric Smiles
N1(C(Cc2c1cccc2)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
3.8626652
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.8368492
LogD (pH = 7.4)
-2.427629
Log P
0.80485034
Molar Refractivity
53.1764
Polarizability
20.544386
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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