Molecule

ID:98209

General Information
Structure
MolImage
Molecular Formula
C₁₃HF₂₁N₂O
Molecular Mass
600.1263072
Exact Mass
599.97535528
Charge
0
InChI
InChI=1S/C13HF21N2O/c14-5(15,8(21,22)10(25,26)12(29,30)31)2-1-3(7(18,19)20)36(35-2)4(37)6(16,17)9(23,24)11(27,28)13(32,33)34/h1H
InChIKey
SNBJCGOCNLEHMD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)n1nc(cc1C(F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
n1c(cc(n1C(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F)C(F)(C(C(C(F)(F)F)(F)F)(F)F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.994972
LogD (pH = 7.4)
6.994972
Log P
6.994972
Molar Refractivity
69.4868
Polarizability
25.966505
Polar Surface Area
34.89
Rotatable Bonds
9
Lipinski's Rule of Five
false
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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