Molecule

ID:8972

General Information
Structure
MolImage
Molecular Formula
C₇H₄Cl₂F₃NO
Molecular Mass
246.0139696
Exact Mass
244.96220377
Charge
0
InChI
InChI=1S/C7H4Cl2F3NO/c8-4-1-3(14-7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
InChIKey
FKISQWQHZULEEG-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cc(Cl)c(c(c1)Cl)N)(F)F
Isomeric Smiles
O(C(F)(F)F)c1cc(Cl)c(c(c1)Cl)N
Calculated Properties
JChem
Acid pKa
18.788517
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7834742
LogD (pH = 7.4)
3.7835202
Log P
3.7835207
Molar Refractivity
43.4383
Polarizability
17.491806
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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