Molecule

ID:8956

General Information
Structure
MolImage
Molecular Formula
C₇HCl₂F₃N₂O₄
Molecular Mass
304.9950496
Exact Mass
303.92654654
Charge
0
InChI
InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
InChIKey
DPQYRXNRGNLPFC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(c(c1Cl)[N+](=O)[O-])Cl)C(F)(F)F
Isomeric Smiles
c1(c(c(c(c(c1)C(F)(F)F)Cl)[N+](=O)[O-])Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.98471
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.939152
LogD (pH = 7.4)
3.939152
Log P
3.939152
Molar Refractivity
54.2823
Polarizability
19.98197
Polar Surface Area
86.28
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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