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C19H15NO5Cl2 | Cheminformatics
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[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

Molecular Formula : C19H15NO5Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : high |
[2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is a drug-like molecule.

MolName : [2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

MolecularFormula : C19H15NO5Cl2

Smiles : O=C(COC(/C=C/c(cc1)cc2c1OCCO2)=O)Nc(cc(cc1)Cl)c1Cl

InChI : InChI=1S/C19H15Cl2NO5/c20-13-3-4-14(21)15(10-13)22-18(23)11-27-19(24)6-2-12-1-5-16-17(9-12)26-8-7-25-16/h1-6,9-10H,7-8,11H2,(H,22,23)

InChIK : FPVKJFNNNAKNFU-UHFFFAOYSA-N

TotalMolweight : 408.236

Molweight : 408.236

MonoisotopicMass : 407.032728

CLogP : 3.885

CLogS : -5.055

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 295.1

Relative PSA : 0.22887

PolarSurfaceArea : 73.86

Druglikeness : -6.7083

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : low

Nasty Functions :

Shape Index : 0.62963

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 6

Amides : 1

StereoCon :

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1 - [2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
2 - [2-(2,5-dichloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
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