Molecule

ID:60868

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₅
Molecular Mass
187.20126
Exact Mass
187.08579531
Charge
0
InChI
InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)
InChIKey
YMFGJWGABDOFID-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc(n1)Nc1ccccc1
Isomeric Smiles
n1c(ncnc1N)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
12.837853
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7800658
LogD (pH = 7.4)
1.8237158
Log P
1.8243039
Molar Refractivity
55.6002
Polarizability
19.522663
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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