Molecule

ID:32479

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-18-11-8-14-7-10(12(11)16)13(17)15-9-5-3-2-4-6-9/h2-8H,1H3,(H,14,16)(H,15,17)
InChIKey
GVLLTKCAVWKWAA-UHFFFAOYSA-N
Canonic Smiles
COc1cncc(c1O)C(=O)Nc1ccccc1
Isomeric Smiles
c1(cncc(c1O)C(=O)Nc1ccccc1)OC
Calculated Properties
JChem
Acid pKa
9.116175
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3858892
LogD (pH = 7.4)
1.3781323
Log P
1.3862216
Molar Refractivity
67.8787
Polarizability
25.178467
Polar Surface Area
71.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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