Molecule

ID:13612

General Information
Structure
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8/h1-7H,13H2
InChIKey
ZCTHPTXYNUMPGE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc(o2)c1ccncc1
Isomeric Smiles
c1c(cc2c(c1)oc(n2)c1ccncc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2962892
LogD (pH = 7.4)
1.2980152
Log P
1.2980373
Molar Refractivity
70.3682
Polarizability
24.36486
Polar Surface Area
64.94
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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