Molecule

ID:48600

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c10-7-12-8(11)14-9(13-7)15-5-3-1-2-4-6-15/h1-6H2,(H2,11,12,13,14)
InChIKey
FXAHERZGHIPOIV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCCCCC1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCCCCC1
Calculated Properties
JChem
Acid pKa
15.520838
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6936073
LogD (pH = 7.4)
2.695878
Log P
2.695907
Molar Refractivity
63.7842
Polarizability
22.310476
Polar Surface Area
67.93
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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