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C17H14O6 | Cheminformatics
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[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

Molecular Formula : C17H14O6 | Mutagenic : high | Tumorigenic : none | Reproductive Effective : none |
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is a drug-like molecule.

MolName : [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

MolecularFormula : C17H14O6

Smiles : O=C(COC(/C=C/c1ccco1)=O)c(cc1)cc2c1OCCO2

InChI : InChI=1S/C17H14O6/c18-14(11-23-17(19)6-4-13-2-1-7-20-13)12-3-5-15-16(10-12)22-9-8-21-15/h1-7,10H,8-9,11H2

InChIK : XMVCDQBOJXEDCY-UHFFFAOYSA-N

TotalMolweight : 314.292

Molweight : 314.292

MonoisotopicMass : 314.07904

CLogP : 2.0292

CLogS : -3.607

H Acceptors : 6

TotalSurfaceArea : 242.49

Relative PSA : 0.28946

PolarSurfaceArea : 74.97

Druglikeness : -7.4147

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65217

Fragments : 1

Non HAtoms : 23

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 6

StereoCon :

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1 - [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
2 - [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
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