Molecule

ID:44091

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅O
Molecular Mass
227.22206
Exact Mass
227.08070993
Charge
0
InChI
InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
InChIKey
GKILZMOZUNSGBZ-UHFFFAOYSA-N
Canonic Smiles
Oc1ncnc2c1nnn2Cc1ccccc1
Isomeric Smiles
n1(nnc2c1ncnc2O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.963824
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.8842721
LogD (pH = 7.4)
1.8841586
Log P
1.8842753
Molar Refractivity
72.798
Polarizability
23.306614
Polar Surface Area
76.72
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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