Molecule

ID:58036

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₂O
Molecular Mass
232.2535232
Exact Mass
232.10119127
Charge
0
InChI
InChI=1S/C13H13FN2O/c1-8-6-9(2)16(15-8)13-5-4-11(10(3)17)7-12(13)14/h4-7H,1-3H3
InChIKey
QBBWLGIFBSASET-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C)c1ccc(cc1F)C(=O)C
Isomeric Smiles
n1(nc(cc1C)C)c1c(cc(C(=O)C)cc1)F
Calculated Properties
JChem
Acid pKa
16.224295
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0891123
LogD (pH = 7.4)
2.0903296
Log P
2.0903454
Molar Refractivity
64.7801
Polarizability
24.326921
Polar Surface Area
34.89
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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