Molecule

ID:95349

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃Cl₂FN₂O₄
Molecular Mass
399.2005232
Exact Mass
398.02364049
Charge
0
InChI
InChI=1S/C17H13Cl2FN2O4/c1-25-11-3-5-12(6-4-11)26-16(17(23)24)14(19)9-21-22-10-2-7-15(20)13(18)8-10/h2-9,22H,1H3,(H,23,24)
InChIKey
PEDTXOITXZVMDG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)O/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/C(=O)O
Isomeric Smiles
O(c1ccc(cc1)OC)/C(=C(/C=N/Nc1ccc(c(c1)Cl)F)\Cl)/C(=O)O
Calculated Properties
JChem
Acid pKa
3.1531093
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.8299243
LogD (pH = 7.4)
0.7206388
Log P
3.8999908
Molar Refractivity
97.9223
Polarizability
36.20852
Polar Surface Area
80.15
Rotatable Bonds
7
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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