Molecule

ID:100220

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇FN₂O₂
Molecular Mass
276.3060832
Exact Mass
276.12740601
Charge
0
InChI
InChI=1S/C15H17FN2O2/c1-15(2,3)13-8-12(14(19)20)18(17-13)9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H,19,20)
InChIKey
DFFYYFSXOTVZPQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Cn1nc(cc1C(=O)O)C(C)(C)C
Isomeric Smiles
n1c(cc(n1Cc1ccc(cc1)F)C(=O)O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
3.2911794
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5674815
LogD (pH = 7.4)
0.34493414
Log P
3.7767715
Molar Refractivity
85.218
Polarizability
27.805027
Polar Surface Area
55.12
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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