Molecule

ID:95281

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₄F₃N₂O₂
Molecular Mass
488.1152296
Exact Mass
485.96832305
Charge
0
InChI
InChI=1S/C18H13Cl4F3N2O2/c1-8-5-11(6-9(2)14(8)19)29-13-4-3-10(18(23,24)25)7-12(13)26-17(28)27-16(22)15(20)21/h3-7H,1-2H3,(H2,26,27,28)
InChIKey
TUNBSGJDHXTTJK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)NC(=C(Cl)Cl)Cl
Isomeric Smiles
N(C(=C(Cl)Cl)Cl)C(=O)Nc1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.231739
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
7.180523
LogD (pH = 7.4)
7.1804643
Log P
7.180524
Molar Refractivity
130.5381
Polarizability
40.622753
Polar Surface Area
50.36
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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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