Molecule

ID:121140

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇FN₂O₂
Molecular Mass
252.2846832
Exact Mass
252.12740601
Charge
0
InChI
InChI=1S/C13H17FN2O2/c14-11-1-3-12(4-2-11)16-9-7-15(8-10-16)6-5-13(17)18/h1-4H,5-10H2,(H,17,18)
InChIKey
OJEVCLMHRBHIKC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)c1ccc(cc1)F
Isomeric Smiles
N1(c2ccc(cc2)F)CCN(CCC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.4575493
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.93322283
LogD (pH = 7.4)
-0.97836006
Log P
-0.9324243
Molar Refractivity
67.5371
Polarizability
25.365953
Polar Surface Area
43.78
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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