Molecule

ID:99991

General Information
Structure
MolImage
Molecular Formula
C₈H₉F₃N₂O₄
Molecular Mass
254.1632696
Exact Mass
254.05144144
Charge
0
InChI
InChI=1S/C6H8N2O2.C2HF3O2/c7-3-4-8-5(9)1-2-6(8)10;3-2(4,5)1(6)7/h1-2H,3-4,7H2;(H,6,7)
InChIKey
YNHKVOGCDPODMT-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)C(F)(F)F.[NH3+]CCN1C(=O)C=CC1=O
Isomeric Smiles
N1(C(=O)C=CC1=O)CC[NH3+].[O-]C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-4.146323
LogD (pH = 7.4)
-2.9347465
Log P
-1.2092106
Molar Refractivity
47.4907
Polarizability
13.615812
Polar Surface Area
65.02
Rotatable Bonds
3
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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