Molecule

ID:30588

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-18-10-6-4-9(5-7-10)15-12-11(13(16)17)3-2-8-14-12/h2-8H,1H3,(H,14,15)(H,16,17)
InChIKey
XGRXAHKHESPCMV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Nc1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
1.8966665
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.8129984
LogD (pH = 7.4)
0.44385517
Log P
2.0863376
Molar Refractivity
66.4202
Polarizability
25.021837
Polar Surface Area
71.45
Rotatable Bonds
4
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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