Molecule

ID:37954

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃
Molecular Mass
183.20442
Exact Mass
183.08954328
Charge
0
InChI
InChI=1S/C9H13NO3/c1-4-7-8(6(3)13-10-7)9(11)12-5-2/h4-5H2,1-3H3
InChIKey
JDWLDZUUTIPZHV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(CC)noc1C
Isomeric Smiles
c1(c(onc1CC)C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7295388
LogD (pH = 7.4)
1.7295434
Log P
1.7295434
Molar Refractivity
48.642
Polarizability
18.010706
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
No Data Available
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Molecule Details
References
Bioactivity
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