Molecule

ID:22161

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅F₃N₂O₂
Molecular Mass
288.2656096
Exact Mass
288.10856239
Charge
0
InChI
InChI=1S/C13H15F3N2O2/c14-13(15,16)10-5-6-11(12(9-10)18(19)20)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2
InChIKey
ZGCXQYOIHZRWAE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N1CCCCCC1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCCCCC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.193974
LogD (pH = 7.4)
4.194056
Log P
4.194057
Molar Refractivity
70.528
Polarizability
24.863201
Polar Surface Area
49.06
Rotatable Bonds
3
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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