Molecule

ID:48596

General Information
Structure
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c1-6-3-2-4-15(5-6)9-13-7(10)12-8(11)14-9/h6H,2-5H2,1H3,(H2,11,12,13,14)
InChIKey
USSLPSVVFDJENT-UHFFFAOYSA-N
Canonic Smiles
CC1CCCN(C1)c1nc(N)nc(n1)Cl
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N1CC(CCC1)C
Calculated Properties
JChem
Acid pKa
15.520502
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6140254
LogD (pH = 7.4)
2.6162825
Log P
2.6163113
Molar Refractivity
63.6548
Polarizability
22.310472
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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