Molecule

ID:60173

General Information
Structure
Molecular Formula
C₈H₉N₅
Molecular Mass
175.19056
Exact Mass
175.08579531
Charge
0
InChI
InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)
InChIKey
JJWCTKUQWXYIIU-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)NC(=N)N
Calculated Properties
JChem
Acid pKa
11.608965
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-1.4895384
LogD (pH = 7.4)
-0.9814544
Log P
0.917747
Molar Refractivity
60.5756
Polarizability
19.479578
Polar Surface Area
90.58
Rotatable Bonds
1
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
References
Bioactivity
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