Molecule

ID:13897

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c1-16-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)
InChIKey
YYCAQAOZVMBSNP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c1nc[nH]c(=O)c1[nH]2
Isomeric Smiles
c12c3c([nH]c1ccc(c2)OC)c(=O)[nH]cn3
Calculated Properties
JChem
Acid pKa
9.997294
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5852926
LogD (pH = 7.4)
0.5848885
Log P
0.58583367
Molar Refractivity
60.3266
Polarizability
22.71176
Polar Surface Area
66.48
Rotatable Bonds
1
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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