Molecule

ID:72063

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-18-8-3-5-9-7(6-8)2-4-10-11(9)14-15-12(10)13(16)17/h3,5-6H,2,4H2,1H3,(H,14,15)(H,16,17)
InChIKey
QYTVVDFVUGEKHF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)CCc1c2[nH]nc1C(=O)O
Isomeric Smiles
c12c(n[nH]c1c1c(CC2)cc(cc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1467345
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.0348283
LogD (pH = 7.4)
-1.1610181
Log P
2.2935352
Molar Refractivity
66.3867
Polarizability
25.728607
Polar Surface Area
75.21
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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