Molecule

ID:109411

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5H,1-2H3,(H2,10,11)
InChIKey
KLYZILOJVQMYSK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(=O)N)OC
Isomeric Smiles
COc1ccc(OC)c(c1)C(=O)N
Calculated Properties
JChem
Acid pKa
13.280213
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.50854355
LogD (pH = 7.4)
0.5085441
Log P
0.50854355
Molar Refractivity
48.0628
Polarizability
18.227468
Polar Surface Area
61.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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