Molecule

ID:95549

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇F₃N₂O₆
Molecular Mass
356.2103896
Exact Mass
356.02562061
Charge
0
InChI
InChI=1S/C14H7F3N2O6/c15-14(16,17)9-5-11(18(21)22)13(12(6-9)19(23)24)25-10-3-1-8(7-20)2-4-10/h1-7H
InChIKey
SLHLLGOTZBVLFL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])Oc1ccc(cc1)C=O)[O-]
Calculated Properties
JChem
Acid pKa
19.553942
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.9438522
LogD (pH = 7.4)
3.9438522
Log P
3.9438522
Molar Refractivity
79.5059
Polarizability
27.8242
Polar Surface Area
117.94
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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