Molecule

ID:90897

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-8(2,3)6-5(7(10)11)9-4-12-6/h4H,1-3H3,(H,10,11)
InChIKey
ZCFUUADBHFEUFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncoc1C(C)(C)C
Isomeric Smiles
n1coc(c1C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.7471147
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3296907
LogD (pH = 7.4)
-1.8622601
Log P
1.4236279
Molar Refractivity
42.195
Polarizability
16.024162
Polar Surface Area
63.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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