Molecule

ID:16787

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃
Molecular Mass
171.6274
Exact Mass
171.05632502
Charge
0
InChI
InChI=1S/C7H10ClN3/c1-3-5-4(2)10-7(9)11-6(5)8/h3H2,1-2H3,(H2,9,10,11)
InChIKey
PYPBCCFJYPGJBA-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nc(nc1Cl)N
Isomeric Smiles
c1(c(nc(nc1Cl)N)C)CC
Calculated Properties
JChem
Acid pKa
17.13615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8026857
LogD (pH = 7.4)
1.8130438
Log P
1.8131776
Molar Refractivity
47.4685
Polarizability
17.01282
Polar Surface Area
51.8
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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