Molecule

ID:13098

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅Cl₂N₃
Molecular Mass
248.1522
Exact Mass
247.06430286
Charge
0
InChI
InChI=1S/C10H13N3.2ClH/c1-6(2)10-12-8-4-3-7(11)5-9(8)13-10;;/h3-6H,11H2,1-2H3,(H,12,13);2*1H
InChIKey
IDNXESWMNMMWLU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)C(C)C.Cl.Cl
Isomeric Smiles
c1(ccc2c(c1)nc([nH]2)C(C)C)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.403511
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.45038807
LogD (pH = 7.4)
1.4193755
Log P
1.7971649
Molar Refractivity
53.311
Polarizability
21.25854
Polar Surface Area
54.7
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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