Molecule

ID:16153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-6-9-5-8(7(2)14)3-4-10(9)13-11(6)12(15)16/h3-5,13H,1-2H3,(H,15,16)
InChIKey
NSVCINNISZIPQE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2c(c1)c(C)c([nH]2)C(=O)O
Isomeric Smiles
c1([nH]c2c(c1C)cc(C(=O)C)cc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.44837
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3205911
LogD (pH = 7.4)
-1.669511
Log P
1.7206608
Molar Refractivity
59.7222
Polarizability
23.36377
Polar Surface Area
70.16
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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