Molecule

ID:71176

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃
Molecular Mass
147.17716
Exact Mass
147.0796473
Charge
0
InChI
InChI=1S/C8H9N3/c1-5-2-6-3-7(9)4-10-8(6)11-5/h2-4H,9H2,1H3,(H,10,11)
InChIKey
DADDTRDATXSKGH-UHFFFAOYSA-N
Canonic Smiles
Nc1cnc2c(c1)cc([nH]2)C
Isomeric Smiles
Nc1cc2c(nc1)[nH]c(c2)C
Calculated Properties
JChem
Acid pKa
17.287489
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.4973672
LogD (pH = 7.4)
0.5910666
Log P
0.5924328
Molar Refractivity
44.7903
Polarizability
16.876362
Polar Surface Area
54.7
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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