Molecule

ID:17075

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-12-9-4-3-8(15-2)5-7(9)6-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
PLXRUBZTKAYNKQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cc(n2C)C(=O)O
Isomeric Smiles
c12c(cc(n1C)C(=O)O)cc(cc2)OC
Calculated Properties
JChem
Acid pKa
3.3894818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3820319
LogD (pH = 7.4)
-1.6899536
Log P
1.7155967
Molar Refractivity
55.6381
Polarizability
22.1393
Polar Surface Area
51.46
Rotatable Bonds
2
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
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References
Bioactivity
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