Molecule

ID:84465

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₅
Molecular Mass
201.65668
Exact Mass
201.07812309
Charge
0
InChI
InChI=1S/C7H12ClN5/c1-12(2)6-9-5(8)10-7(11-6)13(3)4/h1-4H3
InChIKey
QEHWAQITIOWIEX-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc(n1)N(C)C)N(C)C
Isomeric Smiles
n1c(nc(nc1N(C)C)Cl)N(C)C
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.3365686
LogD (pH = 7.4)
2.3379247
Log P
2.3379421
Molar Refractivity
56.7694
Polarizability
19.367746
Polar Surface Area
45.15
Rotatable Bonds
2
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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