Molecule

ID:113003

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)5-3-4-6(9)11-7(5)10/h3-4H,2H2,1H3
InChIKey
KKYBVLDQTWQETN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccc(nc1Cl)Cl
Isomeric Smiles
c1(c(nc(cc1)Cl)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.764302
LogD (pH = 7.4)
2.764302
Log P
2.764302
Molar Refractivity
52.4072
Polarizability
19.713612
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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