Molecule

ID:39894

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)12(15)10-7-14-11-5-4-8(17-2)6-9(10)11/h4-7,14H,3H2,1-2H3
InChIKey
KAVIIWPDSFYACO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)c1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)C(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
12.240033
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1676135
LogD (pH = 7.4)
2.1676075
Log P
2.1676135
Molar Refractivity
65.3231
Polarizability
26.234875
Polar Surface Area
68.39
Rotatable Bonds
5
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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