Molecule

ID:45494

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅FN₂O
Molecular Mass
222.2587032
Exact Mass
222.11684133
Charge
0
InChI
InChI=1S/C12H15FN2O/c13-10-6-5-9(14)7-11(10)15-12(16)8-3-1-2-4-8/h5-8H,1-4,14H2,(H,15,16)
InChIKey
VXYWHPUEWRDMQY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCC1)Nc1cc(N)ccc1F
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1F)C1CCCC1
Calculated Properties
JChem
Acid pKa
11.813073
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1881356
LogD (pH = 7.4)
2.1935797
Log P
2.1936657
Molar Refractivity
62.439
Polarizability
22.66515
Polar Surface Area
55.12
Rotatable Bonds
2
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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