Molecule

ID:74011

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉N₃O
Molecular Mass
211.21936
Exact Mass
211.07456192
Charge
0
InChI
InChI=1S/C12H9N3O/c1-2-4-9-7(3-1)8-5-6-10-12(11(8)13-9)15-16-14-10/h1-4,13H,5-6H2
InChIKey
CEKVZGMPIHSBOK-UHFFFAOYSA-N
Canonic Smiles
o1nc2c(n1)c1[nH]c3c(c1CC2)cccc3
Isomeric Smiles
[nH]1c2c(cccc2)c2c1c1nonc1CC2
Calculated Properties
JChem
Acid pKa
13.858882
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0509627
LogD (pH = 7.4)
2.0509627
Log P
2.0509627
Molar Refractivity
60.0132
Polarizability
24.419685
Polar Surface Area
54.71
Rotatable Bonds
0
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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