Molecule

ID:17320

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-6-9(7(2)13-12-6)5-8-3-4-10(16-8)11(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKey
NPBZTOKSEXKKAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cc1c(C)n[nH]c1C
Isomeric Smiles
c1(Cc2oc(cc2)C(=O)O)c(n[nH]c1C)C
Calculated Properties
JChem
Acid pKa
2.9488094
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1447241
LogD (pH = 7.4)
-2.2716901
Log P
0.41845155
Molar Refractivity
58.9024
Polarizability
21.290749
Polar Surface Area
79.12
Rotatable Bonds
3
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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