Molecule

ID:93756

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂FNO
Molecular Mass
222.0437432
Exact Mass
220.9810474
Charge
0
InChI
InChI=1S/C8H6Cl2FNO/c1-4(13)12-8-6(9)2-5(11)3-7(8)10/h2-3H,1H3,(H,12,13)
InChIKey
CXYGMKNUTOTBGM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(Cl)cc(cc1Cl)F
Isomeric Smiles
N(c1c(cc(cc1Cl)F)Cl)C(=O)C
Calculated Properties
JChem
Acid pKa
11.988448
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5617473
LogD (pH = 7.4)
2.5617368
Log P
2.5617476
Molar Refractivity
50.747
Polarizability
18.841545
Polar Surface Area
29.1
Rotatable Bonds
1
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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