Molecule

ID:79549

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-6(14)9-4-10(7(2)15)12(17)5-11(9)13-8(3)16/h4-5,17H,1-3H3,(H,13,16)
InChIKey
QBXRGAQLGPKTLW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(O)c(cc1C(=O)C)C(=O)C
Isomeric Smiles
N(c1cc(c(cc1C(=O)C)C(=O)C)O)C(=O)C
Calculated Properties
JChem
Acid pKa
8.204716
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3218368
LogD (pH = 7.4)
1.2600164
Log P
1.322686
Molar Refractivity
63.7075
Polarizability
23.334455
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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