Molecule

ID:44037

General Information
Structure
Molecular Formula
C₈H₇Cl₂NO₂
Molecular Mass
220.05268
Exact Mass
218.98538383
Charge
0
InChI
InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)6-5(9)3-4-11-7(6)10/h3-4H,2H2,1H3
InChIKey
KMFWUAUMIFXMBF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(Cl)ccnc1Cl
Isomeric Smiles
c1(C(=O)OCC)c(nccc1Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5441246
LogD (pH = 7.4)
2.5441248
Log P
2.5441248
Molar Refractivity
51.3459
Polarizability
19.672762
Polar Surface Area
39.19
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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