Molecule

ID:46029

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c10-8-2-1-6(3-9(8)11)13-7-4-12-5-7/h1-3,7,12H,4-5H2
InChIKey
MRTKDTHRKQRAKJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)OC1CNC1
Isomeric Smiles
c1(cc(OC2CNC2)ccc1Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.29366633
LogD (pH = 7.4)
1.3616045
Log P
2.5475025
Molar Refractivity
52.5564
Polarizability
21.125425
Polar Surface Area
21.26
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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