Molecule

ID:30379

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-17-6-5-13-7-8-3-2-4-9(12(15)16)10(8)11(13)14/h2-4H,5-7H2,1H3,(H,15,16)
InChIKey
MDJVIOXYXZBTEQ-UHFFFAOYSA-N
Canonic Smiles
COCCN1Cc2c(C1=O)c(ccc2)C(=O)O
Isomeric Smiles
C1(=O)N(Cc2c1c(C(=O)O)ccc2)CCOC
Calculated Properties
JChem
Acid pKa
3.6140196
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2487695
LogD (pH = 7.4)
-2.7050266
Log P
0.633073
Molar Refractivity
61.7841
Polarizability
22.885027
Polar Surface Area
66.84
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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