Molecule

ID:76155

General Information
Structure
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c13-9-5-3-8(4-6-9)12-15-11-10(16-12)2-1-7-14-11/h1-7H,13H2
InChIKey
IQYADSABMIDDAV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nc2c(o1)cccn2
Isomeric Smiles
Nc1ccc(cc1)c1nc2c(cccn2)o1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6221284
LogD (pH = 7.4)
1.6230303
Log P
1.6230419
Molar Refractivity
71.941
Polarizability
23.688683
Polar Surface Area
64.94
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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