Molecule

ID:61652

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇FN₂O
Molecular Mass
224.2745832
Exact Mass
224.13249139
Charge
0
InChI
InChI=1S/C12H17FN2O/c13-10-1-3-11(4-2-10)15-9-12(16)5-7-14-8-6-12/h1-4,14-16H,5-9H2
InChIKey
WRXBMRKWIWQHRW-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)CNc1ccc(cc1)F
Isomeric Smiles
C1(CNc2ccc(F)cc2)(CCNCC1)O
Calculated Properties
JChem
Acid pKa
14.326185
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.762649
LogD (pH = 7.4)
-1.7961655
Log P
0.46615076
Molar Refractivity
62.8065
Polarizability
23.59796
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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