Molecule

ID:34730

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-16-8-4-3-7(5-9(8)17-2)11-10(12(14)15)13-6-18-11/h3-6H,1-2H3,(H,14,15)
InChIKey
ZMWIKEPCGCDJQP-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1ocnc1C(=O)O
Isomeric Smiles
c1(c(c2cc(c(cc2)OC)OC)ocn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9120252
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.3836639
LogD (pH = 7.4)
-1.9968888
Log P
1.2104543
Molar Refractivity
61.5917
Polarizability
24.68235
Polar Surface Area
81.79
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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