Molecule

ID:41584

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-6(11)7-4-8(9(12)13-3)10(2)5-7/h4-5H,1-3H3
InChIKey
YHKGXMRDJTWJIL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(cn1C)C(=O)C
Isomeric Smiles
c1(n(cc(c1)C(=O)C)C)C(=O)OC
Calculated Properties
JChem
Acid pKa
15.703104
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7579316
LogD (pH = 7.4)
0.7579316
Log P
0.7579316
Molar Refractivity
48.0191
Polarizability
18.004337
Polar Surface Area
48.3
Rotatable Bonds
3
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
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References
Bioactivity
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