Molecule

ID:117834

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O
Molecular Mass
162.14874
Exact Mass
162.05416083
Charge
0
InChI
InChI=1S/C7H6N4O/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
InChIKey
JMAJFOJPCCULLE-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(o1)c1cccnc1
Isomeric Smiles
o1c(nnc1N)c1cnccc1
Calculated Properties
JChem
Acid pKa
12.706672
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.38799146
LogD (pH = 7.4)
-0.38295925
Log P
-0.38289258
Molar Refractivity
54.102
Polarizability
15.9825115
Polar Surface Area
77.83
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
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Molecule Details
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References
Bioactivity
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