Molecule

ID:67855

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)13-8(11)10-7-4-5-12-6-7/h4-6H,1-3H3,(H,10,11)
InChIKey
SBFLPNJYWRKWFT-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cocc1
Isomeric Smiles
C(=O)(Nc1cocc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.046986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0244524
LogD (pH = 7.4)
2.0244431
Log P
2.0244524
Molar Refractivity
48.8636
Polarizability
18.33285
Polar Surface Area
51.47
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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