Molecule

ID:59122

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c14-10-5-7(11(15)16)6-13(10)9-4-2-1-3-8(9)12(17)18/h1-4,7H,5-6H2,(H,15,16)(H,17,18)
InChIKey
ONLLTVWUGWKXGX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC(=O)N(C1)c1ccccc1C(=O)O
Isomeric Smiles
N1(c2c(C(=O)O)cccc2)C(=O)CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2433972
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.220908
LogD (pH = 7.4)
-6.162915
Log P
0.33826008
Molar Refractivity
60.2743
Polarizability
22.98665
Polar Surface Area
94.91
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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