Molecule

ID:10122

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h2-6,12H,1H3
InChIKey
KRDRROJESQUFMJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)[nH]cc2C=O
Isomeric Smiles
[nH]1cc(c2c1cc(cc2)C(=O)OC)C=O
Calculated Properties
JChem
Acid pKa
11.676945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7879869
LogD (pH = 7.4)
1.787965
Log P
1.7879871
Molar Refractivity
55.7538
Polarizability
21.854242
Polar Surface Area
59.16
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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