Molecule

ID:74144

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKey
SWSQFEAWQBOBAI-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCC(=O)N
Isomeric Smiles
O(c1c(cccc1)OCC(=O)N)C
Calculated Properties
JChem
Acid pKa
15.285785
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32894397
LogD (pH = 7.4)
0.328944
Log P
0.32894397
Molar Refractivity
46.8912
Polarizability
18.438032
Polar Surface Area
61.55
Rotatable Bonds
4
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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