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C20H16NO5F3 | Cheminformatics
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[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

Molecular Formula : C20H16NO5F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is a drug-like molecule.

MolName : [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

MolecularFormula : C20H16NO5F3

Smiles : O=C(COC(/C=C/c(cc1)cc2c1OCCO2)=O)Nc1cccc(C(F)(F)F)c1

InChI : InChI=1S/C20H16F3NO5/c21-20(22,23)14-2-1-3-15(11-14)24-18(25)12-29-19(26)7-5-13-4-6-16-17(10-13)28-9-8-27-16/h1-7,10-11H,8-9,12H2,(H,24,25)

InChIK : SSFONGIZEWCYBM-UHFFFAOYSA-N

TotalMolweight : 407.343

Molweight : 407.343

MonoisotopicMass : 407.098058

CLogP : 3.5213

CLogS : -4.361

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 293.72

Relative PSA : 0.22995

PolarSurfaceArea : 73.86

Druglikeness : -13.976

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.62069

Fragments : 1

Non HAtoms : 29

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 7

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 7

Symmetricatoms : 2

Amides : 1

StereoCon :

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1 - [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
2 - [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
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