Molecule

ID:17403

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-13-8(12(14)15)6-7-9(16-2)4-5-10(17-3)11(7)13/h4-6H,1-3H3,(H,14,15)
InChIKey
CEUWDWAXFLFQHR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1n(C)c(c2)C(=O)O)OC
Isomeric Smiles
c12c(c(ccc1OC)OC)cc(n2C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4421053
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.48933324
LogD (pH = 7.4)
-1.8339565
Log P
1.5579253
Molar Refractivity
62.1013
Polarizability
24.674685
Polar Surface Area
60.69
Rotatable Bonds
3
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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