Molecule

ID:58633

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-5-4-9-6(2)7(5)8(10)11-3/h4,9H,1-3H3
InChIKey
WTRAMBVKRHNQQU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)c[nH]c1C
Isomeric Smiles
[nH]1c(c(c(c1)C)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
15.058055
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7695897
LogD (pH = 7.4)
1.7695895
Log P
1.7695897
Molar Refractivity
43.033
Polarizability
16.001396
Polar Surface Area
42.09
Rotatable Bonds
2
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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