Molecule

ID:42730

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c9-8(11-13)6-1-2-7-10-3-4-12(7)5-6/h1-5,13H,(H2,9,11)
InChIKey
HUGFFTYKXPZJDG-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc2n(c1)ccn2)\N
Isomeric Smiles
c1(cn2c(ncc2)cc1)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
11.670584
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0744764
LogD (pH = 7.4)
-0.36107728
Log P
-0.32316384
Molar Refractivity
48.9586
Polarizability
17.689991
Polar Surface Area
75.91
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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