Molecule

ID:23253

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇FN₂O
Molecular Mass
236.2852832
Exact Mass
236.13249139
Charge
0
InChI
InChI=1S/C13H17FN2O/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5,15H2,(H,16,17)
InChIKey
AEMBEDJANFYSAP-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1)Nc1cc(N)ccc1F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C1CCCCC1
Calculated Properties
JChem
Acid pKa
11.813073
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6323261
LogD (pH = 7.4)
2.6381435
Log P
2.6382344
Molar Refractivity
67.04
Polarizability
24.498829
Polar Surface Area
55.12
Rotatable Bonds
2
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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