Molecule

ID:34286

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-7(10)12-8-11-5-3-1-2-4-6(5)13-8/h1-4H,(H4,9,10,11,12)
InChIKey
FNGZREDJXWXRBW-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1nc2c(o1)cccc2
Isomeric Smiles
c1ccc2oc(nc2c1)NC(=N)N
Calculated Properties
JChem
Acid pKa
19.615477
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.5432867
LogD (pH = 7.4)
0.8125807
Log P
0.9781084
Molar Refractivity
58.3302
Polarizability
18.660654
Polar Surface Area
87.93
Rotatable Bonds
1
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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