Molecule

ID:95613

General Information
Structure
Molecular Formula
C₁₈H₁₁F₃N₂O₄
Molecular Mass
376.2861496
Exact Mass
376.0670915
Charge
0
InChI
InChI=1S/C18H11F3N2O4/c19-18(20,21)12-6-8-15(16(10-12)23(25)26)17-9-7-14(27-17)11-22(24)13-4-2-1-3-5-13/h1-11H
InChIKey
YOQBCHWUKOMOLA-UHFFFAOYSA-N
Canonic Smiles
[O-]/[N+](=C\c1ccc(o1)c1ccc(cc1[N+](=O)[O-])C(F)(F)F)/c1ccccc1
Isomeric Smiles
[N+](=O)(c1cc(ccc1c1ccc(o1)/C=[N+](/c1ccccc1)\[O-])C(F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.7085886
LogD (pH = 7.4)
4.7085905
Log P
4.7085905
Molar Refractivity
101.9342
Polarizability
33.80962
Polar Surface Area
87.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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