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C18H13O3F3 | Cheminformatics
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

Molecular Formula : C18H13O3F3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is a drug-like molecule.

MolName : (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

MolecularFormula : C18H13O3F3

Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c1cccc(C(F)(F)F)c1

InChI : InChI=1S/C18H13F3O3/c19-18(20,21)14-3-1-2-13(11-14)15(22)6-4-12-5-7-16-17(10-12)24-9-8-23-16/h1-7,10-11H,8-9H2

InChIK : RXYAUWFGKKGERQ-UHFFFAOYSA-N

TotalMolweight : 334.292

Molweight : 334.292

MonoisotopicMass : 334.081679

CLogP : 4.1309

CLogS : -4.8

H Acceptors : 3

TotalSurfaceArea : 240.75

Relative PSA : 0.13724

PolarSurfaceArea : 35.53

Druglikeness : -14.208

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.58333

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 5

Symmetricatoms : 2

StereoCon :

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1 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
2 - (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
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