Molecule

ID:42826

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄
Molecular Mass
124.14382
Exact Mass
124.07489628
Charge
0
InChI
InChI=1S/C5H8N4/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H4,6,7,8,9)
InChIKey
HERHQNVDSHUKAK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(N)nc(n1)N
Isomeric Smiles
n1c(nc(cc1N)C)N
Calculated Properties
JChem
Acid pKa
17.075298
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0835185
LogD (pH = 7.4)
-1.0957129
Log P
-0.20350273
Molar Refractivity
36.9741
Polarizability
12.595685
Polar Surface Area
77.82
Rotatable Bonds
0
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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