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C19H14N2O4F2 | Cheminformatics
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(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Molecular Formula : C19H14N2O4F2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is a drug-like molecule.

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

MolecularFormula : C19H14N2O4F2

Smiles : N#C/C(/C(Nc(cc1)cc2c1OCCO2)=O)=C\c(cc1)ccc1OC(F)F

InChI : InChI=1S/C19H14F2N2O4/c20-19(21)27-15-4-1-12(2-5-15)9-13(11-22)18(24)23-14-3-6-16-17(10-14)26-8-7-25-16/h1-6,9-10,19H,7-8H2,(H,23,24)

InChIK : APHTVNUJRNZFQL-UHFFFAOYSA-N

TotalMolweight : 372.326

Molweight : 372.326

MonoisotopicMass : 372.092164

CLogP : 3.1365

CLogS : -4.574

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 277.87

Relative PSA : 0.24493

PolarSurfaceArea : 80.58

Druglikeness : -11.619

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : twice activated DB

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Symmetricatoms : 3

Amides : 1

StereoCon :

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1 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
2 - (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
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