Molecule

ID:77434

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,13,14)(H,15,16)
InChIKey
NPEYOJSWXAGTJW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(/C(=O)O)\NC(=O)C
Isomeric Smiles
N(/C(=C\c1ccc(cc1)OC)/C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
3.679685
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1770084
LogD (pH = 7.4)
-2.6721208
Log P
0.641423
Molar Refractivity
62.5918
Polarizability
23.63804
Polar Surface Area
75.63
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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