Molecule

ID:118139

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₃
Molecular Mass
231.20746
Exact Mass
231.06439116
Charge
0
InChI
InChI=1S/C11H9N3O3/c1-15-7-4-2-3-6-5-8(16-9(6)7)10-13-14-11(12)17-10/h2-5H,1H3,(H2,12,14)
InChIKey
FOPCPNUYUBOTIL-UHFFFAOYSA-N
Canonic Smiles
COc1cccc2c1oc(c2)c1nnc(o1)N
Isomeric Smiles
c1(c2oc3c(c2)cccc3OC)oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.089065
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.756233
LogD (pH = 7.4)
0.75622475
Log P
0.7562331
Molar Refractivity
71.4407
Polarizability
23.778318
Polar Surface Area
87.31
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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