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C25H21O4F | Cheminformatics
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(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-2-phenylmethoxyphenyl)prop-2-en-1-one

Molecular Formula : C25H21O4F | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-2-phenylmethoxyphenyl)prop-2-en-1-one is not a drug-like molecule.

MolName : (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-2-phenylmethoxyphenyl)prop-2-en-1-one

MolecularFormula : C25H21O4F

Smiles : O=C(/C=C/c(cc1)cc2c1OCCCO2)c(cc(cc1)F)c1OCc1ccccc1

InChI : InChI=1S/C25H21FO4/c26-20-9-12-23(30-17-19-5-2-1-3-6-19)21(16-20)22(27)10-7-18-8-11-24-25(15-18)29-14-4-13-28-24/h1-3,5-12,15-16H,4,13-14,17H2

InChIK : FPYMZELCSOUODX-UHFFFAOYSA-N

TotalMolweight : 404.436

Molweight : 404.436

MonoisotopicMass : 404.142388

CLogP : 5.0735

CLogS : -5.947

H Acceptors : 4

TotalSurfaceArea : 314.92

Relative PSA : 0.13667

PolarSurfaceArea : 44.76

Druglikeness : -1.7336

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56667

Fragments : 1

Non HAtoms : 30

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 6

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 7

Symmetricatoms : 2

StereoCon :

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1 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-2-phenylmethoxyphenyl)prop-2-en-1-one
2 - (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(5-fluoro-2-phenylmethoxyphenyl)prop-2-en-1-one
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