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C18H14O4F2 | Cheminformatics
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(E)-1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Molecular Formula : C18H14O4F2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-[4-(difluoromethoxy)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C18H14O4F2

Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c(cc1)ccc1OC(F)F

InChI : InChI=1S/C18H14F2O4/c19-18(20)24-14-5-3-13(4-6-14)15(21)7-1-12-2-8-16-17(11-12)23-10-9-22-16/h1-8,11,18H,9-10H2

InChIK : TVUJYMRJKWIABE-UHFFFAOYSA-N

TotalMolweight : 332.301

Molweight : 332.301

MonoisotopicMass : 332.086016

CLogP : 3.452

CLogS : -4.644

H Acceptors : 4

TotalSurfaceArea : 246.49

Relative PSA : 0.17461

PolarSurfaceArea : 44.76

Druglikeness : -9.6828

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 3

StereoCon :

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