Molecule

ID:117838

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃F₃N₂O
Molecular Mass
210.1968296
Exact Mass
210.09799771
Charge
0
InChI
InChI=1S/C8H13F3N2O/c9-8(10,11)5-13-7(14)6-1-3-12-4-2-6/h6,12H,1-5H2,(H,13,14)
InChIKey
QHTWYOHFTKEWID-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCNCC1)NCC(F)(F)F
Isomeric Smiles
C(CNC(=O)C1CCNCC1)(F)(F)F
Calculated Properties
JChem
Acid pKa
9.300331
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9658265
LogD (pH = 7.4)
-2.2507958
Log P
-0.53728396
Molar Refractivity
45.2443
Polarizability
16.95062
Polar Surface Area
41.13
Rotatable Bonds
3
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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