Molecule

ID:11740

General Information
Structure
MolImage
Molecular Formula
C₅H₃F₃N₂O₂
Molecular Mass
180.0847296
Exact Mass
180.01466201
Charge
0
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-3(11)10-4(12)9-2/h1H,(H2,9,10,11,12)
InChIKey
IROWWTVZNHKLLE-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)[nH]c(c1)C(F)(F)F
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)cc1C(F)(F)F
Calculated Properties
JChem
Acid pKa
7.3055534
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.06159555
LogD (pH = 7.4)
-0.3996446
Log P
-0.05493001
Molar Refractivity
32.4899
Polarizability
11.33803
Polar Surface Area
58.2
Rotatable Bonds
1
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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