Molecule

ID:96588

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇F₅N₂O₄
Molecular Mass
362.208396
Exact Mass
362.03259781
Charge
0
InChI
InChI=1S/C14H7F5N2O4/c15-7-5-6-9(21(23)24)12(16)11(7)13(22)20-8-3-1-2-4-10(8)25-14(17,18)19/h1-6H,(H,20,22)
InChIKey
HLUFLZRPFOCYKH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(F)ccc(c1F)[N+](=O)[O-])Nc1ccccc1OC(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)F)C(=O)Nc1ccccc1OC(F)(F)F)F)[O-]
Calculated Properties
JChem
Acid pKa
9.192699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.7215466
LogD (pH = 7.4)
4.715035
Log P
4.72163
Molar Refractivity
72.4193
Polarizability
26.617613
Polar Surface Area
84.15
Rotatable Bonds
5
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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