Molecule

ID:124217

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c14-9(2-4-12(16)17)7-1-3-10-8(5-7)13-11(15)6-18-10/h1,3,5H,2,4,6H2,(H,13,15)(H,16,17)
InChIKey
GGVAABMOHZYRRX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc2c(c1)NC(=O)CO2
Isomeric Smiles
N1c2cc(C(=O)CCC(=O)O)ccc2OCC1=O
Calculated Properties
JChem
Acid pKa
3.4169319
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9342502
LogD (pH = 7.4)
-3.2614827
Log P
0.13712421
Molar Refractivity
62.1212
Polarizability
23.213675
Polar Surface Area
92.7
Rotatable Bonds
4
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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