Molecule

ID:48589

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₅
Molecular Mass
213.66738
Exact Mass
213.07812309
Charge
0
InChI
InChI=1S/C8H12ClN5/c9-6-11-7(10)13-8(12-6)14-4-2-1-3-5-14/h1-5H2,(H2,10,11,12,13)
InChIKey
KGKXZXBFMYYZIV-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCCCC1
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CCCCC1
Calculated Properties
JChem
Acid pKa
15.520838
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.2490387
LogD (pH = 7.4)
2.2513094
Log P
2.2513385
Molar Refractivity
59.1832
Polarizability
20.48428
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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