Molecule

ID:97492

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂F₃NO₂
Molecular Mass
211.1815896
Exact Mass
211.08201329
Charge
0
InChI
InChI=1S/C8H12F3NO2/c9-8(10,11)6(7(13)14)4-5-2-1-3-12-5/h5-6,12H,1-4H2,(H,13,14)
InChIKey
MQCUMEAGVJMGBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(F)(F)F)CC1CCCN1
Isomeric Smiles
N1CCCC1CC(C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7182238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2936002
LogD (pH = 7.4)
-1.2877985
Log P
-1.2878242
Molar Refractivity
42.9506
Polarizability
16.352886
Polar Surface Area
49.33
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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