Molecule

ID:34729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₄
Molecular Mass
219.19346
Exact Mass
219.05315777
Charge
0
InChI
InChI=1S/C11H9NO4/c1-15-8-4-2-7(3-5-8)10-9(11(13)14)12-6-16-10/h2-6H,1H3,(H,13,14)
InChIKey
XVXCIDWYZMBWJU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ocnc1C(=O)O
Isomeric Smiles
c1(c(ocn1)c1ccc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9133215
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.22474462
LogD (pH = 7.4)
-1.8385389
Log P
1.3681257
Molar Refractivity
55.1285
Polarizability
22.137772
Polar Surface Area
72.56
Rotatable Bonds
3
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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