Molecule

ID:36007

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-6-8-5-7(15-2)3-4-9(8)12-10(6)11(13)14/h3-5,12H,1-2H3,(H,13,14)
InChIKey
CPXMQDRGVOOXSQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C)c([nH]2)C(=O)O
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)C)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.4512813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.03311771
LogD (pH = 7.4)
-1.3840294
Log P
2.005342
Molar Refractivity
55.7826
Polarizability
22.142948
Polar Surface Area
62.32
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
References
Bioactivity
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