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C19H16NO5Cl | Cheminformatics
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[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

Molecular Formula : C19H16NO5Cl | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is a drug-like molecule.

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

MolecularFormula : C19H16NO5Cl

Smiles : O=C(COC(/C=C/c(cc1)cc2c1OCCO2)=O)Nc(cccc1)c1Cl

InChI : InChI=1S/C19H16ClNO5/c20-14-3-1-2-4-15(14)21-18(22)12-26-19(23)8-6-13-5-7-16-17(11-13)25-10-9-24-16/h1-8,11H,9-10,12H2,(H,21,22)

InChIK : SZHNVFMDOCQXGC-UHFFFAOYSA-N

TotalMolweight : 373.791

Molweight : 373.791

MonoisotopicMass : 373.071701

CLogP : 3.279

CLogS : -4.319

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 279.68

Relative PSA : 0.24149

PolarSurfaceArea : 73.86

Druglikeness : -6.7083

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : low

Nasty Functions :

Shape Index : 0.65385

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 7

Electronegative Atoms : 7

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