Molecule

ID:18459

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
InChIKey
RIUNZXNCMZMRMP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc([nH]1)C
Isomeric Smiles
c1cc([nH]c1C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.898269
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5329772
LogD (pH = 7.4)
1.532976
Log P
1.5329773
Molar Refractivity
42.6179
Polarizability
16.0762
Polar Surface Area
42.09
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
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Molecule Details
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References
Bioactivity
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