Molecule

ID:59993

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c14-11-3-7(12(15)16)5-13(11)8-1-2-9-10(4-8)18-6-17-9/h1-2,4,7H,3,5-6H2,(H,15,16)
InChIKey
GJSWABALJXFXDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCO2
Isomeric Smiles
N1(C(=O)CC(C1)C(=O)O)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
3.4804337
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.7065668
LogD (pH = 7.4)
-3.0772264
Log P
0.30391064
Molar Refractivity
58.785
Polarizability
23.114712
Polar Surface Area
76.07
Rotatable Bonds
2
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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