Molecule

ID:67165

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₄
Molecular Mass
186.64204
Exact Mass
186.06722405
Charge
0
InChI
InChI=1S/C7H11ClN4/c1-2-3-10-7-5(9)6(8)11-4-12-7/h4H,2-3,9H2,1H3,(H,10,11,12)
InChIKey
GYPKKOOUKYMZRZ-UHFFFAOYSA-N
Canonic Smiles
CCCNc1ncnc(c1N)Cl
Isomeric Smiles
c1nc(c(c(n1)Cl)N)NCCC
Calculated Properties
JChem
Acid pKa
19.828606
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9899511
LogD (pH = 7.4)
0.9915766
Log P
0.99159735
Molar Refractivity
53.0687
Polarizability
18.32347
Polar Surface Area
63.83
Rotatable Bonds
3
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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