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C17H12O3Cl2 | Cheminformatics

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

Molecular Formula : C17H12O3Cl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(E)-3-(2,4-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one is a drug-like molecule.

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

MolecularFormula : C17H12O3Cl2

Smiles : O=C(/C=C/c(ccc(Cl)c1)c1Cl)c(cc1)cc2c1OCCO2

InChI : InChI=1S/C17H12Cl2O3/c18-13-4-1-11(14(19)10-13)2-5-15(20)12-3-6-16-17(9-12)22-8-7-21-16/h1-6,9-10H,7-8H2

InChIK : HTMPIGNDXNPKJN-UHFFFAOYSA-N

TotalMolweight : 335.185

Molweight : 335.185

MonoisotopicMass : 334.016349

CLogP : 4.4946

CLogS : -5.494

H Acceptors : 3

TotalSurfaceArea : 242.13

Relative PSA : 0.13646

PolarSurfaceArea : 35.53

Druglikeness : -6.9139

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.63636

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

StereoCon :

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