Molecule

ID:42095

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₂N₂O
Molecular Mass
233.0945
Exact Mass
232.01701831
Charge
0
InChI
InChI=1S/C9H10Cl2N2O/c10-5-1-2-9(14)13-8-4-3-7(11)6-12-8/h3-4,6H,1-2,5H2,(H,12,13,14)
InChIKey
GGIORPWZMAUTBG-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1ccc(cn1)Cl
Isomeric Smiles
N(c1ncc(Cl)cc1)C(=O)CCCCl
Calculated Properties
JChem
Acid pKa
12.115213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2546306
LogD (pH = 7.4)
2.2547936
Log P
2.2548037
Molar Refractivity
58.09
Polarizability
21.782635
Polar Surface Area
41.99
Rotatable Bonds
4
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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