Molecule

ID:99533

General Information
Structure
Molecular Formula
C₁₄H₁₂Cl₂FNO₃
Molecular Mass
332.1543832
Exact Mass
331.01782683
Charge
0
InChI
InChI=1S/C14H12Cl2FNO3/c1-21-14(20)9(6-18-7-2-3-7)13(19)8-4-12(17)11(16)5-10(8)15/h4-7,18H,2-3H2,1H3
InChIKey
YCDBNUJZSAFBIY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)/C(=C\NC1CC1)/C(=O)c1cc(F)c(cc1Cl)Cl
Isomeric Smiles
N(C1CC1)/C=C(/C(=O)c1c(cc(c(c1)F)Cl)Cl)\C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2749786
LogD (pH = 7.4)
3.2749994
Log P
3.2749996
Molar Refractivity
77.3989
Polarizability
29.693884
Polar Surface Area
55.4
Rotatable Bonds
6
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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