Molecule

ID:22583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-8-6-9(2)15-13(14-8)18-11-5-3-4-10(7-11)12(16)17/h3-7H,1-2H3,(H,16,17)
InChIKey
ADWNZYOLLNWXOU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)Oc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(ccc1)Oc1nc(cc(n1)C)C)O
Calculated Properties
JChem
Acid pKa
3.8170385
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.45923674
LogD (pH = 7.4)
-1.1073148
Log P
2.149132
Molar Refractivity
65.3483
Polarizability
24.749594
Polar Surface Area
72.31
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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