Molecule

ID:12938

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKey
BXUOABIVUVVWJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)c1ccc2c(c1)OCCO2)C
Isomeric Smiles
c12c(ccc(c1)C(=O)NC(C(=O)O)C)OCCO2
Calculated Properties
JChem
Acid pKa
3.0187788
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.8380215
LogD (pH = 7.4)
-2.8648822
Log P
0.60744226
Molar Refractivity
61.569
Polarizability
23.630274
Polar Surface Area
84.86
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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