Molecule

ID:10181

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₅
Molecular Mass
276.24478
Exact Mass
276.07462149
Charge
0
InChI
InChI=1S/C13H12N2O5/c1-18-10-7-11(19-2)15-13(14-10)20-9-6-4-3-5-8(9)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
KPJNHFDQZKAJKW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)nc(n1)Oc1ccccc1C(=O)O
Isomeric Smiles
c1c(nc(nc1OC)Oc1c(cccc1)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.5083623
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.77631366
LogD (pH = 7.4)
-0.6129123
Log P
2.759964
Molar Refractivity
69.7187
Polarizability
26.341572
Polar Surface Area
90.77
Rotatable Bonds
5
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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