Molecule

ID:97571

General Information
Structure
Molecular Formula
C₇H₉F₃N₂O
Molecular Mass
194.1543696
Exact Mass
194.06669758
Charge
0
InChI
InChI=1S/C7H9F3N2O/c8-7(9,10)5-1-2-12-3-4(5)6(11)13/h3,5,12H,1-2H2,(H2,11,13)
InChIKey
RHDMRIZGZOMHBQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1=CNCCC1C(F)(F)F
Isomeric Smiles
N1C=C(C(=O)N)C(CC1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
-0.9153829
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.2760603
LogD (pH = 7.4)
-2.4032178
Log P
-2.1074038
Molar Refractivity
40.1564
Polarizability
14.582006
Polar Surface Area
55.12
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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