Molecule

ID:31947

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8-5-3-4-6-11(8)17-7-10-9(2)18-14-12(10)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
QKIAMULQZTXWPU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1COc1ccccc1C)C
Isomeric Smiles
c1(c(c(on1)C)COc1c(C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8695571
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0259578
LogD (pH = 7.4)
-0.56804425
Log P
2.661009
Molar Refractivity
65.6509
Polarizability
24.345636
Polar Surface Area
72.56
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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