Molecule

ID:124155

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂Cl₂N₂O
Molecular Mass
235.11038
Exact Mass
234.03266837
Charge
0
InChI
InChI=1S/C9H11ClN2O.ClH/c10-7-3-1-2-4-8(7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
InChIKey
XPVHRKJLNQDNGV-UHFFFAOYSA-N
Canonic Smiles
NCCC(=O)Nc1ccccc1Cl.Cl
Isomeric Smiles
N(C(=O)CCN)c1c(Cl)cccc1.Cl
Calculated Properties
JChem
Acid pKa
12.692116
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8061393
LogD (pH = 7.4)
-0.583303
Log P
1.1278838
Molar Refractivity
53.7849
Polarizability
20.461798
Polar Surface Area
55.12
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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