Molecule

ID:13058

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-7-2-3-9(18-7)11(14)13-6-10-8(12(15)16)4-5-17-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
BILWQCMPXIYLCI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(o1)C(=O)NCc1occc1C(=O)O
Isomeric Smiles
c1cc(oc1C)C(=O)NCc1c(cco1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.2777243
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.49574915
LogD (pH = 7.4)
-2.229426
Log P
0.74967283
Molar Refractivity
61.8334
Polarizability
22.605118
Polar Surface Area
92.68
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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