Molecule

ID:35959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-15-10-5-7-4-9(12(14)17-3)13-8(7)6-11(10)16-2/h4-6,13H,1-3H3
InChIKey
SBCKSKZNFJUHAQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c(cc2cc1OC)C(=O)OC
Isomeric Smiles
c1(c(cc2[nH]c(cc2c1)C(=O)OC)OC)OC
Calculated Properties
JChem
Acid pKa
11.583476
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.680143
LogD (pH = 7.4)
1.6801184
Log P
1.6801434
Molar Refractivity
61.9737
Polarizability
24.996582
Polar Surface Area
60.55
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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