Molecule

ID:14971

General Information
Structure
Molecular Formula
C₇H₂Cl₂FNO₄
Molecular Mass
253.9994832
Exact Mass
252.93449113
Charge
0
InChI
InChI=1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)
InChIKey
PCSAPCNEJUEIGU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)c(cc(c1Cl)F)C(=O)O
Isomeric Smiles
c1(c(c(c(c(c1)C(=O)O)Cl)[N+](=O)[O-])Cl)F
Calculated Properties
JChem
Acid pKa
2.5263147
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.054026186
LogD (pH = 7.4)
-0.58864194
Log P
2.9216042
Molar Refractivity
50.4649
Polarizability
18.627138
Polar Surface Area
83.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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