Molecule

ID:61758

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
InChIKey
LLQWUZKGZZNBKG-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)oc(=O)cc2CN1CCOCC1
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2)O)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
7.7509346
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5031727
LogD (pH = 7.4)
0.8158355
Log P
0.8889409
Molar Refractivity
70.3875
Polarizability
27.016474
Polar Surface Area
59.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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