Molecule

ID:11576

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅Cl₂N₃O
Molecular Mass
252.1409
Exact Mass
251.05921748
Charge
0
InChI
InChI=1S/C9H14ClN3O.ClH/c1-6-9(7(2)13(3)12-6)11-8(14)4-5-10;/h4-5H2,1-3H3,(H,11,14);1H
InChIKey
UZCOCSRJIHVPLI-UHFFFAOYSA-N
Canonic Smiles
ClCCC(=O)Nc1c(C)nn(c1C)C.Cl
Isomeric Smiles
c1(c(nn(c1C)C)C)NC(=O)CCCl.Cl
Calculated Properties
JChem
Acid pKa
11.803242
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7433519
LogD (pH = 7.4)
0.7440785
Log P
0.74410427
Molar Refractivity
69.0182
Polarizability
21.028616
Polar Surface Area
46.92
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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