Molecule

ID:95551

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₂NO
Molecular Mass
205.5891464
Exact Mass
205.01059794
Charge
0
InChI
InChI=1S/C8H6ClF2NO/c9-4-7(13)12-8-5(10)2-1-3-6(8)11/h1-3H,4H2,(H,12,13)
InChIKey
KGKTXGFDPWHUBR-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(F)cccc1F
Isomeric Smiles
N(c1c(cccc1F)F)C(=O)CCl
Calculated Properties
JChem
Acid pKa
10.381132
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0336986
LogD (pH = 7.4)
2.0332732
Log P
2.0337038
Molar Refractivity
46.107
Polarizability
16.63308
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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