Molecule

ID:80709

General Information
Structure
Molecular Formula
C₁₁H₉NO₃
Molecular Mass
203.19406
Exact Mass
203.05824315
Charge
0
InChI
InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
GLNQCTGGLIXRRJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)noc1c1ccccc1
Isomeric Smiles
o1c(c(c(n1)C)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.915428
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.102938585
LogD (pH = 7.4)
-1.5116899
Log P
1.6939708
Molar Refractivity
54.3614
Polarizability
21.36483
Polar Surface Area
63.33
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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