Molecule

ID:113178

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀F₃NO₂
Molecular Mass
185.1443096
Exact Mass
185.06636323
Charge
0
InChI
InChI=1S/C6H10F3NO2/c7-6(8,9)4(3-10)1-2-5(11)12/h4H,1-3,10H2,(H,11,12)
InChIKey
AERPGFVGUBZEGI-UHFFFAOYSA-N
Canonic Smiles
NCC(C(F)(F)F)CCC(=O)O
Isomeric Smiles
C(C(CCC(=O)O)CN)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7600846
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.068515
LogD (pH = 7.4)
-2.0634058
Log P
-2.0628552
Molar Refractivity
35.3113
Polarizability
13.485217
Polar Surface Area
63.32
Rotatable Bonds
5
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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