Molecule

ID:90108

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₄
Molecular Mass
247.24662
Exact Mass
247.0844579
Charge
0
InChI
InChI=1S/C13H13NO4/c1-3-18-13(16)10-7-14-11-5-4-8(17-2)6-9(11)12(10)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey
VNGGYIBIGOOVNP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
Isomeric Smiles
[nH]1cc(c(=O)c2cc(ccc12)OC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.030567
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0096874
LogD (pH = 7.4)
1.0636946
Log P
2.1155372
Molar Refractivity
67.0739
Polarizability
24.910133
Polar Surface Area
64.63
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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