Molecule

ID:48595

General Information
Structure
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c1-6-4-2-3-5-15(6)9-13-7(10)12-8(11)14-9/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKey
MOCIDGCPSDMNAN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N1CCCCC1C
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1C(C)CCCC1
Calculated Properties
JChem
Acid pKa
15.517045
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6657681
LogD (pH = 7.4)
2.6678865
Log P
2.6679134
Molar Refractivity
63.602
Polarizability
22.310444
Polar Surface Area
67.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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