Molecule

ID:11575

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁Cl₂N₃O
Molecular Mass
224.08774
Exact Mass
223.02791735
Charge
0
InChI
InChI=1S/C7H10ClN3O.ClH/c1-4-7(5(2)11-10-4)9-6(12)3-8;/h3H2,1-2H3,(H,9,12)(H,10,11);1H
InChIKey
ZLJGUNWDKJIINE-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)n[nH]c1C.Cl
Isomeric Smiles
c1(c([nH]nc1C)C)NC(=O)CCl.Cl
Calculated Properties
JChem
Acid pKa
11.43635
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.3823925
LogD (pH = 7.4)
0.38336462
Log P
0.3834155
Molar Refractivity
49.1028
Polarizability
17.46034
Polar Surface Area
57.78
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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