Molecule

ID:30118

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-6-10(11(13)14)8-5-7(15-2)3-4-9(8)12-6/h3-5,12H,1-2H3,(H,13,14)
InChIKey
ORUFFPUSVXGKCC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(C(=O)O)c([nH]2)C
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3706918
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.34409186
LogD (pH = 7.4)
-1.638658
Log P
1.7714808
Molar Refractivity
56.0136
Polarizability
22.1408
Polar Surface Area
62.32
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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