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C18H12N2O3Cl2 | Cheminformatics
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(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Molecular Formula : C18H12N2O3Cl2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : high |
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is a drug-like molecule.

MolName : (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

MolecularFormula : C18H12N2O3Cl2

Smiles : N#C/C(/C(Nc(cc(cc1)Cl)c1Cl)=O)=C\c(cc1)cc2c1OCCO2

InChI : InChI=1S/C18H12Cl2N2O3/c19-13-2-3-14(20)15(9-13)22-18(23)12(10-21)7-11-1-4-16-17(8-11)25-6-5-24-16/h1-4,7-9H,5-6H2,(H,22,23)

InChIK : ZKPFBPLMQUQQSU-UHFFFAOYSA-N

TotalMolweight : 375.21

Molweight : 375.21

MonoisotopicMass : 374.022497

CLogP : 4.1791

CLogS : -5.424

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 273.51

Relative PSA : 0.21228

PolarSurfaceArea : 71.35

Druglikeness : -8.7928

Mutagenic : none

Tumorigenic : high

Reproductive Effective : high

Irritant : low

Nasty Functions : twice activated DB

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 4

Amides : 1

StereoCon :

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1 - (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
2 - (E)-2-cyano-N-(2,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
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