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C15H11O3ClS | Cheminformatics
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(E)-1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

Molecular Formula : C15H11O3ClS | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

MolName : (E)-1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one

MolecularFormula : C15H11O3ClS

Smiles : O=C(/C=C/c(cc1)cc2c1OCCO2)c(s1)ccc1Cl

InChI : InChI=1S/C15H11ClO3S/c16-15-6-5-14(20-15)11(17)3-1-10-2-4-12-13(9-10)19-8-7-18-12/h1-6,9H,7-8H2

InChIK : UBYNKNXDVOLRCS-UHFFFAOYSA-N

TotalMolweight : 306.768

Molweight : 306.768

MonoisotopicMass : 306.011742

CLogP : 3.9599

CLogS : -4.785

H Acceptors : 3

TotalSurfaceArea : 222.65

Relative PSA : 0.23984

PolarSurfaceArea : 63.77

Druglikeness : -4.7245

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.65

Fragments : 1

Non HAtoms : 20

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 4

StereoCon :

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1 - (E)-1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
2 - (E)-1-(5-chlorothiophen-2-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
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