Molecule

ID:35464

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-8-4-3-5-10(6-8)17-7-11-9(2)18-14-12(11)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
InChIKey
QOGZKUGXXHRAGJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)OCc1c(C)onc1C(=O)O
Isomeric Smiles
c1(c(c(on1)C)COc1cc(ccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8695574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.025958
LogD (pH = 7.4)
-0.5680442
Log P
2.661009
Molar Refractivity
65.6509
Polarizability
24.344833
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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