Molecule

ID:1597

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₄NO₂
Molecular Mass
223.1244128
Exact Mass
223.02564129
Charge
0
InChI
InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
InChIKey
JTXPTSGPUNTKSM-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)c(F)c(c(c1F)F)C(=O)N
Isomeric Smiles
C(=O)(N)c1c(F)c(c(c(c1F)F)OC)F
Calculated Properties
JChem
Acid pKa
10.491444
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2370266
LogD (pH = 7.4)
1.2373363
Log P
1.2370226
Molar Refractivity
42.4652
Polarizability
15.121081
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-2.86
Solubility (Water)
3.09e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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