Molecule

ID:8554

General Information
Structure
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c1-13(2)7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5H,1-2H3
InChIKey
FDGCMYGPTQRTMZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N(C)C)C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.8991153
LogD (pH = 7.4)
2.8991222
Log P
2.8991222
Molar Refractivity
53.785
Polarizability
18.369024
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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