Molecule

ID:6160

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂N
Molecular Mass
202.08046
Exact Mass
201.01120465
Charge
0
InChI
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
InChIKey
WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Cl)CNCC2
Isomeric Smiles
Clc1c2CNCCc2ccc1Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.07600024
LogD (pH = 7.4)
1.7846094
Log P
2.7795725
Molar Refractivity
52.2252
Polarizability
20.34018
Polar Surface Area
12.03
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.68
LOG S
-3.16
Solubility (Water)
1.39e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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