Molecule

ID:30052

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c1-8-9(6-7-12(16)17)14(18)10-4-3-5-11(19-2)13(10)15-8/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKey
FNSBIMJVBZWKFK-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1nc(C)c(c2O)CCC(=O)O
Isomeric Smiles
n1c2c(c(c(c1C)CCC(=O)O)O)cccc2OC
Calculated Properties
JChem
Acid pKa
3.8950758
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.2693815
LogD (pH = 7.4)
-1.3346916
Log P
1.883351
Molar Refractivity
68.9235
Polarizability
27.864162
Polar Surface Area
79.65
Rotatable Bonds
4
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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