Molecule

ID:59005

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-17-9-3-6-7(5-14)11(12(15)16)13-8(6)4-10(9)18-2/h3-5,13H,1-2H3,(H,15,16)
InChIKey
QVAZMCCSENVCPR-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c(c(c2cc1OC)C=O)C(=O)O
Isomeric Smiles
c1(c(cc2[nH]c(c(c2c1)C=O)C(=O)O)OC)OC
Calculated Properties
JChem
Acid pKa
4.494759
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.0018979881
LogD (pH = 7.4)
-1.7658617
Log P
1.0467516
Molar Refractivity
63.7886
Polarizability
24.840168
Polar Surface Area
88.62
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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