Molecule

ID:7097

General Information
Structure
Molecular Formula
C₈H₅F₄NO
Molecular Mass
207.1250128
Exact Mass
207.03072667
Charge
0
InChI
InChI=1S/C8H5F4NO/c9-5-3-1-2-4(7(13)14)6(5)8(10,11)12/h1-3H,(H2,13,14)
InChIKey
JEHSVMLIHCECTD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1C(F)(F)F)F
Isomeric Smiles
c1cc(c(c(c1)C(=O)N)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
13.072899
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8444365
LogD (pH = 7.4)
1.8444374
Log P
1.8444365
Molar Refractivity
41.3265
Polarizability
14.397012
Polar Surface Area
43.09
Rotatable Bonds
2
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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