Molecule

ID:115837

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₂
Molecular Mass
192.17472
Exact Mass
192.06472552
Charge
0
InChI
InChI=1S/C8H8N4O2/c9-8-11-10-7(13-8)5-3-6(14-12-5)4-1-2-4/h3-4H,1-2H2,(H2,9,11)
InChIKey
KLQXHSATRKQXGH-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1noc(c1)C1CC1
Isomeric Smiles
c1(c2noc(c2)C2CC2)oc(nn1)N
Calculated Properties
JChem
Acid pKa
11.929719
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.20850603
LogD (pH = 7.4)
0.20849414
Log P
0.20850621
Molar Refractivity
59.672
Polarizability
17.688066
Polar Surface Area
90.97
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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