Molecule

ID:45453

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃FN₂O
Molecular Mass
196.2214232
Exact Mass
196.10119127
Charge
0
InChI
InChI=1S/C10H13FN2O/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-6H,12H2,1-2H3,(H,13,14)
InChIKey
RZMQTRGCJGYDDQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)C(C)C
Calculated Properties
JChem
Acid pKa
14.22895
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7680763
LogD (pH = 7.4)
1.768252
Log P
1.7682543
Molar Refractivity
55.0392
Polarizability
19.717566
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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