Molecule

ID:15114

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)10-6-9(11(13)14)12-16-10/h2-6H,1H3,(H,13,14)
InChIKey
YIQABFVYNGOELP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1onc(c1)C(=O)O
Isomeric Smiles
c1(c2ccc(cc2)OC)cc(no1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9060476
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.19091246
LogD (pH = 7.4)
-1.4196769
Log P
1.7907797
Molar Refractivity
55.8611
Polarizability
22.139328
Polar Surface Area
72.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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