Molecule

ID:114800

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₄
Molecular Mass
200.66862
Exact Mass
200.08287412
Charge
0
InChI
InChI=1S/C8H13ClN4/c1-3-5(2)13-8-6(10)7(9)11-4-12-8/h4-5H,3,10H2,1-2H3,(H,11,12,13)
InChIKey
AOIZXMOMDCRHTJ-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ncnc(c1N)Cl)CC
Isomeric Smiles
c1(c(c(ncn1)Cl)N)NC(CC)C
Calculated Properties
JChem
Acid pKa
19.045912
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4066367
LogD (pH = 7.4)
1.408153
Log P
1.4081724
Molar Refractivity
57.4875
Polarizability
20.153343
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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