Molecule

ID:35993

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-14-9-7-12(17-3)11(16-2)6-8(9)5-10(14)13(15)18-4/h5-7H,1-4H3
InChIKey
RINMKDRQCGQUQJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(cc1OC)cc(n2C)C(=O)OC
Isomeric Smiles
c1(c(cc2n(c(cc2c1)C(=O)OC)C)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9038194
LogD (pH = 7.4)
1.9038194
Log P
1.9038194
Molar Refractivity
66.8704
Polarizability
26.75602
Polar Surface Area
49.69
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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