Molecule

ID:126834

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀N₆
Molecular Mass
166.1838
Exact Mass
166.09669435
Charge
0
InChI
InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)
InChIKey
LVQDKIWDGQRHTE-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(NC2CC2)nc(n1)N
Isomeric Smiles
C1CC1Nc1nc(nc(n1)N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-1.49
LogD (pH = 5.5)
-1.78
Log P
0.17
Rotatable Bonds
2
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
9.36
Polar Surface Area
102.74
Polarizability
16.83
Molar Refractivity
49.17
LOG S
-2.47
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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