Molecule

ID:68816

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-9(2,3)7-5-6(10-13-7)8(11)12-4/h5H,1-4H3
InChIKey
CQDWJFBDDMURCZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1noc(c1)C(C)(C)C
Isomeric Smiles
o1nc(cc1C(C)(C)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1921759
LogD (pH = 7.4)
2.1921759
Log P
1.9921759
Molar Refractivity
47.6967
Polarizability
18.090254
Polar Surface Area
52.33
Rotatable Bonds
3
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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