Molecule

ID:64339

General Information
Structure
Molecular Formula
C₆H₁₃Cl₃N₄
Molecular Mass
247.55322
Exact Mass
246.02057948
Charge
0
InChI
InChI=1S/C6H10N4.3ClH/c7-4-6-9-8-5-2-1-3-10(5)6;;;/h1-4,7H2;3*1H
InChIKey
GGAULNFEDJBSEM-UHFFFAOYSA-N
Canonic Smiles
NCc1nnc2n1CCC2.Cl.Cl.Cl
Isomeric Smiles
n12c(nnc1CCC2)CN.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.690375
LogD (pH = 7.4)
-1.9957838
Log P
-1.3329972
Molar Refractivity
39.2621
Polarizability
14.280625
Polar Surface Area
56.73
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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