Molecule

ID:60749

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H9N3O.ClH/c9-8-10-4-5-6(11-8)2-1-3-7(5)12;/h4H,1-3H2,(H2,9,10,11);1H
InChIKey
DZLPJUAUGVLQIK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CCCC(=O)c2cn1.Cl
Isomeric Smiles
c12c(nc(nc1)N)CCCC2=O.Cl
Calculated Properties
JChem
Acid pKa
15.48721
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.08125377
LogD (pH = 7.4)
0.081388615
Log P
0.081390336
Molar Refractivity
45.2136
Polarizability
16.394926
Polar Surface Area
68.87
Rotatable Bonds
0
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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