Molecule

ID:60327

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-4-12-9(11)5-8-6(2)10-13-7(8)3/h4-5H2,1-3H3
InChIKey
ISUNHGPIFCXVES-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1c(C)noc1C
Isomeric Smiles
o1c(c(c(n1)C)CC(=O)OCC)C
Calculated Properties
JChem
Acid pKa
18.312084
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8091264
LogD (pH = 7.4)
0.8091724
Log P
0.809173
Molar Refractivity
48.0665
Polarizability
18.025633
Polar Surface Area
52.33
Rotatable Bonds
4
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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