Molecule

ID:88833

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-15-9-2-3-10-7(5-9)4-8(6-12-10)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey
QSFFBQNKTUMKNW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(cn2)C(=O)O
Isomeric Smiles
n1cc(cc2cc(ccc12)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9796674
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.12474767
LogD (pH = 7.4)
-1.6538141
Log P
1.2376628
Molar Refractivity
53.6987
Polarizability
21.78293
Polar Surface Area
59.42
Rotatable Bonds
2
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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