Molecule

ID:95283

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂Cl₄F₃NO₂
Molecular Mass
473.1005896
Exact Mass
470.95742401
Charge
0
InChI
InChI=1S/C18H12Cl4F3NO2/c1-8-5-11(6-9(2)14(8)19)28-13-4-3-10(18(23,24)25)7-12(13)26-17(27)15(20)16(21)22/h3-7H,1-2H3,(H,26,27)
InChIKey
RSXBZTDZUONPSE-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1cc(ccc1Oc1cc(C)c(c(c1)C)Cl)C(F)(F)F)Cl)Cl
Isomeric Smiles
N(c1cc(ccc1Oc1cc(c(c(c1)C)Cl)C)C(F)(F)F)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.308682
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.119552
LogD (pH = 7.4)
7.119502
Log P
7.119553
Molar Refractivity
117.8613
Polarizability
39.456284
Polar Surface Area
38.33
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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