Molecule

ID:61585

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇FN₂O
Molecular Mass
224.2745832
Exact Mass
224.13249139
Charge
0
InChI
InChI=1S/C12H17FN2O/c13-10-2-1-3-11(8-10)15-9-12(16)4-6-14-7-5-12/h1-3,8,14-16H,4-7,9H2
InChIKey
JUKUNHBPRLZLIH-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)NCC1(O)CCNCC1
Isomeric Smiles
C1(CNc2cc(F)ccc2)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
14.326184
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.7355661
LogD (pH = 7.4)
-1.7958102
Log P
0.46615076
Molar Refractivity
62.8065
Polarizability
23.598116
Polar Surface Area
44.29
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
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Molecule Details
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References
Bioactivity
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