Molecule
ID:86228
General Information
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-2-15-11(14)9-5-6-10(13)8-4-3-7-12(8)9/h3-4,7,9H,2,5-6H2,1H3
InChIKey
WWUOYPICOQGXQX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1CCC(=O)c2n1ccc2
Isomeric Smiles
n12cccc1C(=O)CCC2C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.19933
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1740992
LogD (pH = 7.4)
1.1740992
Log P
1.1740992
Molar Refractivity
54.2367
Polarizability
21.047523
Polar Surface Area
48.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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