Molecule

ID:48598

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₆
Molecular Mass
228.68202
Exact Mass
228.08902213
Charge
0
InChI
InChI=1S/C8H13ClN6/c1-14-2-4-15(5-3-14)8-12-6(9)11-7(10)13-8/h2-5H2,1H3,(H2,10,11,12,13)
InChIKey
UHEDQSRQDTVBPY-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nc(N)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
15.517614
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.30049846
LogD (pH = 7.4)
1.0906377
Log P
1.2480919
Molar Refractivity
63.0913
Polarizability
22.013071
Polar Surface Area
71.17
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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