Molecule

ID:122062

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FN₃O
Molecular Mass
237.2733432
Exact Mass
237.12774037
Charge
0
InChI
InChI=1S/C12H16FN3O/c13-10-2-1-3-11(8-10)15-12(17)9-16-6-4-14-5-7-16/h1-3,8,14H,4-7,9H2,(H,15,17)
InChIKey
AEGHUFLJLKKUNE-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)F)CN1CCNCC1
Isomeric Smiles
C(=O)(Nc1cc(F)ccc1)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
13.0135565
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3106022
LogD (pH = 7.4)
-0.80975133
Log P
0.7092283
Molar Refractivity
65.3218
Polarizability
24.567665
Polar Surface Area
44.37
Rotatable Bonds
3
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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