Molecule

ID:35369

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-17-10-3-4-12-11(5-10)9(8-15)6-14(12)7-13(16)18-2/h3-6,8H,7H2,1-2H3
InChIKey
SKHXMSODNQWEAR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cn1cc(c2c1ccc(c2)OC)C=O
Isomeric Smiles
n1(cc(c2c1ccc(c2)OC)C=O)CC(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4743923
LogD (pH = 7.4)
1.4743923
Log P
1.4743923
Molar Refractivity
65.9421
Polarizability
26.237028
Polar Surface Area
57.53
Rotatable Bonds
5
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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